Molecule SMILES: CCCN=COCC
Rotational constants A, B, C (GHz): 7.4015, 0.65834, 0.61612
Dipole moment mu (Debye): 2.8178
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1881.393
Zero-point vibrational energy (Hartree): 0.186361
Internal energy at 0 K (Hartree): -366.265302
Internal energy at 298.15 K (Hartree): -366.25497
Enthalpy at 298.15 K (Hartree): -366.254026
Free energy at 298.15 K (Hartree): -366.302152
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -1903.034621629
Atomization energy at 298.15 K (kcal/mol): -1915.2145713191
Atomization enthalpy at 298.15 K (kcal/mol): -1927.070098856
Atomization free energy at 298.15 K (kcal/mol): -1765.66599893