Molecule SMILES: CN=COCCCC#C
Rotational constants A, B, C (GHz): 12.06698, 0.42842, 0.41802
Dipole moment mu (Debye): 2.8055
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 2552.4985
Zero-point vibrational energy (Hartree): 0.167292
Internal energy at 0 K (Hartree): -403.10977
Internal energy at 298.15 K (Hartree): -403.098779
Enthalpy at 298.15 K (Hartree): -403.097835
Free energy at 298.15 K (Hartree): -403.14784
Heat capacity at 298.15 K (cal/mol K): 37.299
Atomization energy at 0 K (kcal/mol): -1901.9314608071
Atomization energy at 298.15 K (kcal/mol): -1912.809956831
Atomization enthalpy at 298.15 K (kcal/mol): -1924.071860854
Atomization free energy at 298.15 K (kcal/mol): -1769.572242455