Molecule SMILES: COC1C2CNC12C=O
Rotational constants A, B, C (GHz): 2.4594, 1.38864, 1.13487
Dipole moment mu (Debye): 2.2422
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1140.7437
Zero-point vibrational energy (Hartree): 0.146635
Internal energy at 0 K (Hartree): -439.030845
Internal energy at 298.15 K (Hartree): -439.022092
Enthalpy at 298.15 K (Hartree): -439.021148
Free energy at 298.15 K (Hartree): -439.064571
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1716.072080133
Atomization energy at 298.15 K (kcal/mol): -1726.577208302
Atomization enthalpy at 298.15 K (kcal/mol): -1736.653120315
Atomization free energy at 298.15 K (kcal/mol): -1594.1019007851