Molecule SMILES: ON=C1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.49333, 1.39085, 1.20586
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1060.4193
Zero-point vibrational energy (Hartree): 0.149093
Internal energy at 0 K (Hartree): -401.863798
Internal energy at 298.15 K (Hartree): -401.856588
Enthalpy at 298.15 K (Hartree): -401.855643
Free energy at 298.15 K (Hartree): -401.895355
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1747.924436973
Atomization energy at 298.15 K (kcal/mol): -1759.398439038
Atomization enthalpy at 298.15 K (kcal/mol): -1769.473723542
Atomization free energy at 298.15 K (kcal/mol): -1624.849214276