Molecule SMILES: N=COCCCC#C
Rotational constants A, B, C (GHz): 12.96436, 0.6125, 0.5913
Dipole moment mu (Debye): 3.345
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1789.1568
Zero-point vibrational energy (Hartree): 0.139747
Internal energy at 0 K (Hartree): -363.824694
Internal energy at 298.15 K (Hartree): -363.815188
Enthalpy at 298.15 K (Hartree): -363.814244
Free energy at 298.15 K (Hartree): -363.860893
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1627.234375985
Atomization energy at 298.15 K (kcal/mol): -1636.378437133
Atomization enthalpy at 298.15 K (kcal/mol): -1645.86198065
Atomization free energy at 298.15 K (kcal/mol): -1516.199168471