Molecule SMILES: CN1C2CCC2NC1=O
Rotational constants A, B, C (GHz): 2.83852, 1.59226, 1.15271
Dipole moment mu (Debye): 3.813
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1088.4028
Zero-point vibrational energy (Hartree): 0.161501
Internal energy at 0 K (Hartree): -419.250002
Internal energy at 298.15 K (Hartree): -419.241715
Enthalpy at 298.15 K (Hartree): -419.24077
Free energy at 298.15 K (Hartree): -419.283167
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1841.324131551
Atomization energy at 298.15 K (kcal/mol): -1853.0102316581
Atomization enthalpy at 298.15 K (kcal/mol): -1863.678512167
Atomization free energy at 298.15 K (kcal/mol): -1712.264355521