Molecule SMILES: CC12NC1CC2CO
Rotational constants A, B, C (GHz): 3.49419, 1.50776, 1.2771
Dipole moment mu (Debye): 2.5867
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1021.9494
Zero-point vibrational energy (Hartree): 0.165405
Internal energy at 0 K (Hartree): -365.015862
Internal energy at 298.15 K (Hartree): -365.007535
Enthalpy at 298.15 K (Hartree): -365.006591
Free energy at 298.15 K (Hartree): -365.048419
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1746.8513965831
Atomization energy at 298.15 K (kcal/mol): -1758.5123963301
Atomization enthalpy at 298.15 K (kcal/mol): -1769.181931857
Atomization free energy at 298.15 K (kcal/mol): -1620.159839519