Molecule SMILES: CC1OC1CC(C)=NO
Rotational constants A, B, C (GHz): 3.62601, 0.81618, 0.71767
Dipole moment mu (Debye): 1.9464
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1583.1579
Zero-point vibrational energy (Hartree): 0.16746
Internal energy at 0 K (Hartree): -440.231931
Internal energy at 298.15 K (Hartree): -440.221481
Enthalpy at 298.15 K (Hartree): -440.220537
Free energy at 298.15 K (Hartree): -440.268965
Heat capacity at 298.15 K (cal/mol K): 36.895
Atomization energy at 0 K (kcal/mol): -1841.9127349931
Atomization energy at 298.15 K (kcal/mol): -1853.1300858771
Atomization enthalpy at 298.15 K (kcal/mol): -1864.3919899
Atomization free energy at 298.15 K (kcal/mol): -1708.6473936451