Molecule SMILES: CC(=N)OCCC(C)=O
Rotational constants A, B, C (GHz): 4.83063, 0.62549, 0.56146
Dipole moment mu (Debye): 3.9791
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1961.3868
Zero-point vibrational energy (Hartree): 0.16729
Internal energy at 0 K (Hartree): -440.319882
Internal energy at 298.15 K (Hartree): -440.308991
Enthalpy at 298.15 K (Hartree): -440.308047
Free energy at 298.15 K (Hartree): -440.357853
Heat capacity at 298.15 K (cal/mol K): 36.987
Atomization energy at 0 K (kcal/mol): -1897.1027790521
Atomization energy at 298.15 K (kcal/mol): -1908.043398467
Atomization enthalpy at 298.15 K (kcal/mol): -1919.30530249
Atomization free energy at 298.15 K (kcal/mol): -1764.425413637