Molecule SMILES: OC1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.21374, 2.15064, 1.49897
Dipole moment mu (Debye): 1.8161
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 870.7256
Zero-point vibrational energy (Hartree): 0.1559
Internal energy at 0 K (Hartree): -347.804044
Internal energy at 298.15 K (Hartree): -347.796981
Enthalpy at 298.15 K (Hartree): -347.796037
Free energy at 298.15 K (Hartree): -347.834997
Heat capacity at 298.15 K (cal/mol K): 28.269
Atomization energy at 0 K (kcal/mol): -1762.880486479
Atomization energy at 298.15 K (kcal/mol): -1774.4467323671
Atomization enthalpy at 298.15 K (kcal/mol): -1784.523271889
Atomization free energy at 298.15 K (kcal/mol): -1642.175992784