Molecule SMILES: CC1(C)CC(O)C1=NO
Rotational constants A, B, C (GHz): 2.26961, 1.34964, 1.0705
Dipole moment mu (Debye): 1.128
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1225.4614
Zero-point vibrational energy (Hartree): 0.167985
Internal energy at 0 K (Hartree): -440.236257
Internal energy at 298.15 K (Hartree): -440.226237
Enthalpy at 298.15 K (Hartree): -440.225293
Free energy at 298.15 K (Hartree): -440.270726
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -1844.6273389271
Atomization energy at 298.15 K (kcal/mol): -1856.1145186811
Atomization enthalpy at 298.15 K (kcal/mol): -1867.3764227041
Atomization free energy at 298.15 K (kcal/mol): -1709.7524369941