Molecule SMILES: NC(=O)C(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.93541, 1.15632, 0.92687
Dipole moment mu (Debye): 1.8673
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1260.3503
Zero-point vibrational energy (Hartree): 0.135945
Internal energy at 0 K (Hartree): -455.164981
Internal energy at 298.15 K (Hartree): -455.155966
Enthalpy at 298.15 K (Hartree): -455.155022
Free energy at 298.15 K (Hartree): -455.19938
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1651.6394560131
Atomization energy at 298.15 K (kcal/mol): -1661.090996571
Atomization enthalpy at 298.15 K (kcal/mol): -1670.573912579
Atomization free energy at 298.15 K (kcal/mol): -1536.468964189