Molecule SMILES: CC(=NO)C1CC1(C)O
Rotational constants A, B, C (GHz): 2.99447, 0.98146, 0.9295
Dipole moment mu (Debye): 1.0469
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1364.5035
Zero-point vibrational energy (Hartree): 0.167065
Internal energy at 0 K (Hartree): -440.236884
Internal energy at 298.15 K (Hartree): -440.226383
Enthalpy at 298.15 K (Hartree): -440.225439
Free energy at 298.15 K (Hartree): -440.272765
Heat capacity at 298.15 K (cal/mol K): 38.412
Atomization energy at 0 K (kcal/mol): -1845.02078707
Atomization energy at 298.15 K (kcal/mol): -1856.206134995
Atomization enthalpy at 298.15 K (kcal/mol): -1867.468039018
Atomization free energy at 298.15 K (kcal/mol): -1711.031927845