Molecule SMILES: N=COCCC(=O)C#C
Rotational constants A, B, C (GHz): 6.19538, 0.57983, 0.5337
Dipole moment mu (Debye): 1.7222
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1937.2006
Zero-point vibrational energy (Hartree): 0.12061
Internal energy at 0 K (Hartree): -437.855513
Internal energy at 298.15 K (Hartree): -437.845421
Enthalpy at 298.15 K (Hartree): -437.844477
Free energy at 298.15 K (Hartree): -437.893035
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1606.392292059
Atomization energy at 298.15 K (kcal/mol): -1614.2800801891
Atomization enthalpy at 298.15 K (kcal/mol): -1623.170000192
Atomization free energy at 298.15 K (kcal/mol): -1500.175098647