Molecule SMILES: COC1C2NC1C21CO1
Rotational constants A, B, C (GHz): 4.77201, 1.10517, 1.01422
Dipole moment mu (Debye): 1.04
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1192.5994
Zero-point vibrational energy (Hartree): 0.147256
Internal energy at 0 K (Hartree): -438.958051
Internal energy at 298.15 K (Hartree): -438.949996
Enthalpy at 298.15 K (Hartree): -438.949052
Free energy at 298.15 K (Hartree): -438.991078
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1670.3931899871
Atomization energy at 298.15 K (kcal/mol): -1681.336319438
Atomization enthalpy at 298.15 K (kcal/mol): -1691.412231451
Atomization free energy at 298.15 K (kcal/mol): -1547.9843818481