Molecule SMILES: OC1(CC=CC1)C1CC1
Rotational constants A, B, C (GHz): 3.62927, 1.16995, 1.09858
Dipole moment mu (Debye): 1.43
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1202.9263
Zero-point vibrational energy (Hartree): 0.182996
Internal energy at 0 K (Hartree): -387.088583
Internal energy at 298.15 K (Hartree): -387.080108
Enthalpy at 298.15 K (Hartree): -387.079164
Free energy at 298.15 K (Hartree): -387.121424
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -2037.2405989681
Atomization energy at 298.15 K (kcal/mol): -2050.587087889
Atomization enthalpy at 298.15 K (kcal/mol): -2062.441987917
Atomization free energy at 298.15 K (kcal/mol): -1895.222762088