Molecule SMILES: CC1CC(CO)C1=NO
Rotational constants A, B, C (GHz): 2.10501, 1.35756, 0.91805
Dipole moment mu (Debye): 2.1423
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1309.823
Zero-point vibrational energy (Hartree): 0.169543
Internal energy at 0 K (Hartree): -440.233894
Internal energy at 298.15 K (Hartree): -440.224173
Enthalpy at 298.15 K (Hartree): -440.223229
Free energy at 298.15 K (Hartree): -440.268783
Heat capacity at 298.15 K (cal/mol K): 35.93
Atomization energy at 0 K (kcal/mol): -1843.1445351601
Atomization energy at 298.15 K (kcal/mol): -1854.819340105
Atomization enthalpy at 298.15 K (kcal/mol): -1866.0812441281
Atomization free energy at 298.15 K (kcal/mol): -1708.533187007