Molecule SMILES: COC12CC1C(C2)=NO
Rotational constants A, B, C (GHz): 4.232, 0.94783, 0.8505
Dipole moment mu (Debye): 1.7361
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1368.1054
Zero-point vibrational energy (Hartree): 0.145549
Internal energy at 0 K (Hartree): -438.997375
Internal energy at 298.15 K (Hartree): -438.988403
Enthalpy at 298.15 K (Hartree): -438.987459
Free energy at 298.15 K (Hartree): -439.031267
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1695.0693539031
Atomization energy at 298.15 K (kcal/mol): -1705.437057601
Atomization enthalpy at 298.15 K (kcal/mol): -1715.512969614
Atomization free energy at 298.15 K (kcal/mol): -1573.2033410491