Molecule SMILES: CN=COCCC(C)O
Rotational constants A, B, C (GHz): 6.31598, 0.48417, 0.46188
Dipole moment mu (Debye): 2.0845
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 2407.6505
Zero-point vibrational energy (Hartree): 0.190768
Internal energy at 0 K (Hartree): -441.48138
Internal energy at 298.15 K (Hartree): -441.469981
Enthalpy at 298.15 K (Hartree): -441.469037
Free energy at 298.15 K (Hartree): -441.519737
Heat capacity at 298.15 K (cal/mol K): 39.23
Atomization energy at 0 K (kcal/mol): -1998.10160762
Atomization energy at 298.15 K (kcal/mol): -2010.500557951
Atomization enthalpy at 298.15 K (kcal/mol): -2022.948453984
Atomization free energy at 298.15 K (kcal/mol): -1852.295498907