Molecule SMILES: CC1CC(=NO)C(C)O1
Rotational constants A, B, C (GHz): 2.26189, 1.36661, 1.02231
Dipole moment mu (Debye): 1.061
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1240.6828
Zero-point vibrational energy (Hartree): 0.169338
Internal energy at 0 K (Hartree): -440.261231
Internal energy at 298.15 K (Hartree): -440.251712
Enthalpy at 298.15 K (Hartree): -440.250768
Free energy at 298.15 K (Hartree): -440.295899
Heat capacity at 298.15 K (cal/mol K): 35.389
Atomization energy at 0 K (kcal/mol): -1860.2987486931
Atomization energy at 298.15 K (kcal/mol): -1872.100310456
Atomization enthalpy at 298.15 K (kcal/mol): -1883.362214479
Atomization free energy at 298.15 K (kcal/mol): -1725.5487210511