Molecule SMILES: COCCC1CN1C=O
Rotational constants A, B, C (GHz): 3.20845, 0.74199, 0.64993
Dipole moment mu (Debye): 3.6579
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1743.8171
Zero-point vibrational energy (Hartree): 0.169016
Internal energy at 0 K (Hartree): -440.264085
Internal energy at 298.15 K (Hartree): -440.254078
Enthalpy at 298.15 K (Hartree): -440.253133
Free energy at 298.15 K (Hartree): -440.300306
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1862.0896593791
Atomization energy at 298.15 K (kcal/mol): -1873.58499675
Atomization enthalpy at 298.15 K (kcal/mol): -1884.846273264
Atomization free energy at 298.15 K (kcal/mol): -1728.3141532141