Molecule SMILES: NC(=O)C1N2CC2C1=O
Rotational constants A, B, C (GHz): 2.52138, 1.71537, 1.14457
Dipole moment mu (Debye): 1.5704
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1023.3796
Zero-point vibrational energy (Hartree): 0.112396
Internal energy at 0 K (Hartree): -453.943001
Internal energy at 298.15 K (Hartree): -453.935027
Enthalpy at 298.15 K (Hartree): -453.934083
Free energy at 298.15 K (Hartree): -453.976
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1512.687628107
Atomization energy at 298.15 K (kcal/mol): -1521.015300046
Atomization enthalpy at 298.15 K (kcal/mol): -1529.312224044
Atomization free energy at 298.15 K (kcal/mol): -1410.009585455