Molecule SMILES: CC1C2CN2C(=O)C1C
Rotational constants A, B, C (GHz): 2.06033, 1.9706, 1.21568
Dipole moment mu (Debye): 3.8001
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1082.6776
Zero-point vibrational energy (Hartree): 0.171458
Internal energy at 0 K (Hartree): -403.163482
Internal energy at 298.15 K (Hartree): -403.154922
Enthalpy at 298.15 K (Hartree): -403.153978
Free energy at 298.15 K (Hartree): -403.196665
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1935.636224215
Atomization energy at 298.15 K (kcal/mol): -1948.0401946181
Atomization enthalpy at 298.15 K (kcal/mol): -1959.302098641
Atomization free energy at 298.15 K (kcal/mol): -1800.21036938