Molecule SMILES: N=COCCC#N
Rotational constants A, B, C (GHz): 19.92583, 0.93252, 0.90087
Dipole moment mu (Debye): 2.3283
Isotropic polarizability alpha (Bohr^3): 57.49
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1171.636
Zero-point vibrational energy (Hartree): 0.10103
Internal energy at 0 K (Hartree): -340.64334
Internal energy at 298.15 K (Hartree): -340.635554
Enthalpy at 298.15 K (Hartree): -340.634609
Free energy at 298.15 K (Hartree): -340.67702
Heat capacity at 298.15 K (cal/mol K): 24.92
Atomization energy at 0 K (kcal/mol): -1269.019608317
Atomization energy at 298.15 K (kcal/mol): -1275.687518951
Atomization enthalpy at 298.15 K (kcal/mol): -1282.799078448
Atomization free energy at 298.15 K (kcal/mol): -1185.279159776