Molecule SMILES: CC1C2COC2C1=NO
Rotational constants A, B, C (GHz): 2.37985, 1.5349, 1.09366
Dipole moment mu (Debye): 1.9954
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1136.3887
Zero-point vibrational energy (Hartree): 0.146815
Internal energy at 0 K (Hartree): -439.00032
Internal energy at 298.15 K (Hartree): -438.991775
Enthalpy at 298.15 K (Hartree): -438.990831
Free energy at 298.15 K (Hartree): -439.033859
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1696.9173679081
Atomization energy at 298.15 K (kcal/mol): -1707.5530179491
Atomization enthalpy at 298.15 K (kcal/mol): -1717.6289299621
Atomization free energy at 298.15 K (kcal/mol): -1574.8298443771