Molecule SMILES: CC1(C)C2CC1C1OC21
Rotational constants A, B, C (GHz): 2.70907, 1.86289, 1.44189
Dipole moment mu (Debye): 1.7991
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 991.2923
Zero-point vibrational energy (Hartree): 0.183341
Internal energy at 0 K (Hartree): -387.034261
Internal energy at 298.15 K (Hartree): -387.026481
Enthalpy at 298.15 K (Hartree): -387.025537
Free energy at 298.15 K (Hartree): -387.065982
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -2003.1530550701
Atomization energy at 298.15 K (kcal/mol): -2016.9356627461
Atomization enthalpy at 298.15 K (kcal/mol): -2028.790562774
Atomization free energy at 298.15 K (kcal/mol): -1860.4324081101