Molecule SMILES: C1CN=COCCC#C1
Rotational constants A, B, C (GHz): 2.65635, 1.65705, 1.11827
Dipole moment mu (Debye): 1.845
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1088.8199
Zero-point vibrational energy (Hartree): 0.149439
Internal energy at 0 K (Hartree): -401.91385
Internal energy at 298.15 K (Hartree): -401.905859
Enthalpy at 298.15 K (Hartree): -401.904915
Free energy at 298.15 K (Hartree): -401.946162
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1779.3325174411
Atomization energy at 298.15 K (kcal/mol): -1790.3164349771
Atomization enthalpy at 298.15 K (kcal/mol): -1800.39234699
Atomization free energy at 298.15 K (kcal/mol): -1656.7310640391