Molecule SMILES: CC12C3CC1CC(O)C23
Rotational constants A, B, C (GHz): 2.47358, 1.58264, 1.3459
Dipole moment mu (Debye): 1.1359
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1076.6079
Zero-point vibrational energy (Hartree): 0.183814
Internal energy at 0 K (Hartree): -387.075603
Internal energy at 298.15 K (Hartree): -387.06743
Enthalpy at 298.15 K (Hartree): -387.066485
Free energy at 298.15 K (Hartree): -387.107887
Heat capacity at 298.15 K (cal/mol K): 32.834
Atomization energy at 0 K (kcal/mol): -2029.0955321481
Atomization energy at 298.15 K (kcal/mol): -2042.6315287871
Atomization enthalpy at 298.15 K (kcal/mol): -2054.485801306
Atomization free energy at 298.15 K (kcal/mol): -1886.7281727551