Molecule SMILES: CC12NC1C1CC2C1O
Rotational constants A, B, C (GHz): 2.36513, 1.96272, 1.47525
Dipole moment mu (Debye): 1.5619
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 975.0898
Zero-point vibrational energy (Hartree): 0.173068
Internal energy at 0 K (Hartree): -403.098341
Internal energy at 298.15 K (Hartree): -403.090823
Enthalpy at 298.15 K (Hartree): -403.089879
Free energy at 298.15 K (Hartree): -403.129625
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1894.759660446
Atomization energy at 298.15 K (kcal/mol): -1907.8174952271
Atomization enthalpy at 298.15 K (kcal/mol): -1919.07939925
Atomization free energy at 298.15 K (kcal/mol): -1758.14216602