Molecule SMILES: COC1(CC2NC12)C=O
Rotational constants A, B, C (GHz): 2.19793, 1.67439, 1.19544
Dipole moment mu (Debye): 0.7222
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1085.3277
Zero-point vibrational energy (Hartree): 0.145705
Internal energy at 0 K (Hartree): -439.02593
Internal energy at 298.15 K (Hartree): -439.017185
Enthalpy at 298.15 K (Hartree): -439.016241
Free energy at 298.15 K (Hartree): -439.059495
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1712.9878733981
Atomization energy at 298.15 K (kcal/mol): -1723.498021639
Atomization enthalpy at 298.15 K (kcal/mol): -1733.573933652
Atomization free energy at 298.15 K (kcal/mol): -1590.916665101