Molecule SMILES: CC1CC2CC(C)C1O2
Rotational constants A, B, C (GHz): 1.96327, 1.95902, 1.34163
Dipole moment mu (Debye): 1.3808
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1097.0446
Zero-point vibrational energy (Hartree): 0.20852
Internal energy at 0 K (Hartree): -388.310816
Internal energy at 298.15 K (Hartree): -388.302463
Enthalpy at 298.15 K (Hartree): -388.301518
Free energy at 298.15 K (Hartree): -388.343458
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -2176.3511866511
Atomization energy at 298.15 K (kcal/mol): -2191.5513371581
Atomization enthalpy at 298.15 K (kcal/mol): -2204.591601687
Atomization free energy at 298.15 K (kcal/mol): -2020.8375137081