Molecule SMILES: CN=COCCC#N
Rotational constants A, B, C (GHz): 15.08505, 0.62305, 0.6051
Dipole moment mu (Debye): 2.5399
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1758.5098
Zero-point vibrational energy (Hartree): 0.128611
Internal energy at 0 K (Hartree): -379.928578
Internal energy at 298.15 K (Hartree): -379.919294
Enthalpy at 298.15 K (Hartree): -379.91835
Free energy at 298.15 K (Hartree): -379.964438
Heat capacity at 298.15 K (cal/mol K): 30.341
Atomization energy at 0 K (kcal/mol): -1543.818349597
Atomization energy at 298.15 K (kcal/mol): -1552.21253749
Atomization enthalpy at 298.15 K (kcal/mol): -1561.103085002
Atomization free energy at 298.15 K (kcal/mol): -1438.947790499