Molecule SMILES: OC1CC2C(C3CC3)C12
Rotational constants A, B, C (GHz): 2.77272, 1.29924, 1.15428
Dipole moment mu (Debye): 1.7404
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1174.5122
Zero-point vibrational energy (Hartree): 0.183543
Internal energy at 0 K (Hartree): -387.03682
Internal energy at 298.15 K (Hartree): -387.028426
Enthalpy at 298.15 K (Hartree): -387.027482
Free energy at 298.15 K (Hartree): -387.070073
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -2004.758850601
Atomization energy at 298.15 K (kcal/mol): -2018.1561677511
Atomization enthalpy at 298.15 K (kcal/mol): -2030.011067779
Atomization free energy at 298.15 K (kcal/mol): -1862.9995474291