Molecule SMILES: CCC12OC1CC2=NO
Rotational constants A, B, C (GHz): 2.33697, 1.39514, 0.96949
Dipole moment mu (Debye): 1.7267
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1236.0863
Zero-point vibrational energy (Hartree): 0.145376
Internal energy at 0 K (Hartree): -439.007226
Internal energy at 298.15 K (Hartree): -438.998207
Enthalpy at 298.15 K (Hartree): -438.997263
Free energy at 298.15 K (Hartree): -439.041223
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1701.2509450621
Atomization energy at 298.15 K (kcal/mol): -1711.589155837
Atomization enthalpy at 298.15 K (kcal/mol): -1721.66506785
Atomization free energy at 298.15 K (kcal/mol): -1579.4508206531