Molecule SMILES: N=COCCC#C
Rotational constants A, B, C (GHz): 19.33662, 0.93285, 0.89991
Dipole moment mu (Debye): 2.9254
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1200.4852
Zero-point vibrational energy (Hartree): 0.11136
Internal energy at 0 K (Hartree): -324.536694
Internal energy at 298.15 K (Hartree): -324.528545
Enthalpy at 298.15 K (Hartree): -324.527601
Free energy at 298.15 K (Hartree): -324.570703
Heat capacity at 298.15 K (cal/mol K): 26.96
Atomization energy at 0 K (kcal/mol): -1350.702454847
Atomization energy at 298.15 K (kcal/mol): -1358.031759967
Atomization enthalpy at 298.15 K (kcal/mol): -1365.736942978
Atomization free energy at 298.15 K (kcal/mol): -1260.7910828