Molecule SMILES: ON=C1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.52228, 1.227, 1.07335
Dipole moment mu (Debye): 0.8243
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1173.5884
Zero-point vibrational energy (Hartree): 0.172876
Internal energy at 0 K (Hartree): -403.115199
Internal energy at 298.15 K (Hartree): -403.107375
Enthalpy at 298.15 K (Hartree): -403.106431
Free energy at 298.15 K (Hartree): -403.14831
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1905.338207168
Atomization energy at 298.15 K (kcal/mol): -1918.2040241951
Atomization enthalpy at 298.15 K (kcal/mol): -1929.465928218
Atomization free energy at 298.15 K (kcal/mol): -1769.867171685