Molecule SMILES: CN=COCC1(CC1)O
Rotational constants A, B, C (GHz): 3.05767, 1.05581, 0.90531
Dipole moment mu (Debye): 2.2997
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1368.6057
Zero-point vibrational energy (Hartree): 0.169518
Internal energy at 0 K (Hartree): -440.269614
Internal energy at 298.15 K (Hartree): -440.260168
Enthalpy at 298.15 K (Hartree): -440.259223
Free energy at 298.15 K (Hartree): -440.304098
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -1865.55915664
Atomization energy at 298.15 K (kcal/mol): -1877.40652656
Atomization enthalpy at 298.15 K (kcal/mol): -1888.667803074
Atomization free energy at 298.15 K (kcal/mol): -1730.693667342