Molecule SMILES: CC12NC1C1CC2(O)C1
Rotational constants A, B, C (GHz): 2.24723, 2.06386, 1.50053
Dipole moment mu (Debye): 1.3751
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 971.2477
Zero-point vibrational energy (Hartree): 0.172157
Internal energy at 0 K (Hartree): -403.100693
Internal energy at 298.15 K (Hartree): -403.092898
Enthalpy at 298.15 K (Hartree): -403.091954
Free energy at 298.15 K (Hartree): -403.132216
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1896.235561614
Atomization energy at 298.15 K (kcal/mol): -1909.1195764021
Atomization enthalpy at 298.15 K (kcal/mol): -1920.381480425
Atomization free energy at 298.15 K (kcal/mol): -1759.7680418391