Molecule SMILES: ON=C1C2CC2C1C#C
Rotational constants A, B, C (GHz): 2.02944, 1.78628, 1.07411
Dipole moment mu (Debye): 1.1846
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1110.1107
Zero-point vibrational energy (Hartree): 0.122607
Internal energy at 0 K (Hartree): -400.636338
Internal energy at 298.15 K (Hartree): -400.628001
Enthalpy at 298.15 K (Hartree): -400.627057
Free energy at 298.15 K (Hartree): -400.669248
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -1605.533859747
Atomization energy at 298.15 K (kcal/mol): -1614.523553681
Atomization enthalpy at 298.15 K (kcal/mol): -1623.413473684
Atomization free energy at 298.15 K (kcal/mol): -1496.678618499