Molecule SMILES: NC(=O)C1=CN2CC2C1
Rotational constants A, B, C (GHz): 4.05525, 1.1401, 0.95589
Dipole moment mu (Debye): 4.2089
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1206.8756
Zero-point vibrational energy (Hartree): 0.137515
Internal energy at 0 K (Hartree): -418.023198
Internal energy at 298.15 K (Hartree): -418.015221
Enthalpy at 298.15 K (Hartree): -418.014277
Free energy at 298.15 K (Hartree): -418.055928
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1699.345200229
Atomization energy at 298.15 K (kcal/mol): -1709.448722638
Atomization enthalpy at 298.15 K (kcal/mol): -1718.931638646
Atomization free energy at 298.15 K (kcal/mol): -1583.383419556