Molecule SMILES: CN=COCC1CC1O
Rotational constants A, B, C (GHz): 5.40853, 0.58245, 0.55617
Dipole moment mu (Debye): 2.9097
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 2017.5493
Zero-point vibrational energy (Hartree): 0.168431
Internal energy at 0 K (Hartree): -440.253867
Internal energy at 298.15 K (Hartree): -440.243524
Enthalpy at 298.15 K (Hartree): -440.24258
Free energy at 298.15 K (Hartree): -440.291457
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1855.6777724171
Atomization energy at 298.15 K (kcal/mol): -1866.962266764
Atomization enthalpy at 298.15 K (kcal/mol): -1878.224170787
Atomization free energy at 298.15 K (kcal/mol): -1722.761326073