Molecule SMILES: CCN=COCCC#C
Rotational constants A, B, C (GHz): 4.35301, 0.56255, 0.52348
Dipole moment mu (Debye): 2.3737
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 2117.1414
Zero-point vibrational energy (Hartree): 0.16778
Internal energy at 0 K (Hartree): -403.109536
Internal energy at 298.15 K (Hartree): -403.098944
Enthalpy at 298.15 K (Hartree): -403.098
Free energy at 298.15 K (Hartree): -403.146741
Heat capacity at 298.15 K (cal/mol K): 37.151
Atomization energy at 0 K (kcal/mol): -1901.784623701
Atomization energy at 298.15 K (kcal/mol): -1912.913495816
Atomization enthalpy at 298.15 K (kcal/mol): -1924.175399839
Atomization free energy at 298.15 K (kcal/mol): -1768.882610064