Molecule SMILES: CC12NC1C1CCC2O1
Rotational constants A, B, C (GHz): 2.95633, 1.6899, 1.59003
Dipole moment mu (Debye): 1.7636
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 962.0994
Zero-point vibrational energy (Hartree): 0.174144
Internal energy at 0 K (Hartree): -403.131055
Internal energy at 298.15 K (Hartree): -403.12396
Enthalpy at 298.15 K (Hartree): -403.123016
Free energy at 298.15 K (Hartree): -403.162031
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1915.287989872
Atomization energy at 298.15 K (kcal/mol): -1928.6112609601
Atomization enthalpy at 298.15 K (kcal/mol): -1939.873164983
Atomization free energy at 298.15 K (kcal/mol): -1778.4772226741