Molecule SMILES: NC(=O)C12CC1C(=O)N2
Rotational constants A, B, C (GHz): 3.38924, 1.23655, 1.05593
Dipole moment mu (Debye): 3.5954
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1112.3271
Zero-point vibrational energy (Hartree): 0.112229
Internal energy at 0 K (Hartree): -453.96245
Internal energy at 298.15 K (Hartree): -453.954197
Enthalpy at 298.15 K (Hartree): -453.953253
Free energy at 298.15 K (Hartree): -453.995739
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1524.8920506481
Atomization energy at 298.15 K (kcal/mol): -1533.0446475761
Atomization enthalpy at 298.15 K (kcal/mol): -1541.341571574
Atomization free energy at 298.15 K (kcal/mol): -1422.3959856061