Molecule SMILES: CN=COCCC#C
Rotational constants A, B, C (GHz): 14.46194, 0.62624, 0.60704
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1788.9508
Zero-point vibrational energy (Hartree): 0.138923
Internal energy at 0 K (Hartree): -363.82177
Internal energy at 298.15 K (Hartree): -363.812126
Enthalpy at 298.15 K (Hartree): -363.811182
Free energy at 298.15 K (Hartree): -363.858036
Heat capacity at 298.15 K (cal/mol K): 32.373
Atomization energy at 0 K (kcal/mol): -1625.399539669
Atomization energy at 298.15 K (kcal/mol): -1634.457004575
Atomization enthalpy at 298.15 K (kcal/mol): -1643.940548092
Atomization free energy at 298.15 K (kcal/mol): -1514.406375258