Molecule SMILES: OC1CC2C1C21CCC1
Rotational constants A, B, C (GHz): 4.12743, 1.03043, 1.01129
Dipole moment mu (Debye): 1.6656
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1278.9112
Zero-point vibrational energy (Hartree): 0.183019
Internal energy at 0 K (Hartree): -387.042992
Internal energy at 298.15 K (Hartree): -387.034639
Enthalpy at 298.15 K (Hartree): -387.033695
Free energy at 298.15 K (Hartree): -387.076028
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -2008.6318361491
Atomization energy at 298.15 K (kcal/mol): -2022.0548811681
Atomization enthalpy at 298.15 K (kcal/mol): -2033.909781196
Atomization free energy at 298.15 K (kcal/mol): -1866.736363524