Molecule SMILES: CC1CC(C)(O)C1CO
Rotational constants A, B, C (GHz): 2.18122, 1.30689, 1.01166
Dipole moment mu (Debye): 1.3609
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1305.1356
Zero-point vibrational energy (Hartree): 0.203297
Internal energy at 0 K (Hartree): -425.41692
Internal energy at 298.15 K (Hartree): -425.406349
Enthalpy at 298.15 K (Hartree): -425.405405
Free energy at 298.15 K (Hartree): -425.451769
Heat capacity at 298.15 K (cal/mol K): 39.961
Atomization energy at 0 K (kcal/mol): -2106.2565488241
Atomization energy at 298.15 K (kcal/mol): -2120.06425686
Atomization enthalpy at 298.15 K (kcal/mol): -2133.105148898
Atomization free energy at 298.15 K (kcal/mol): -1951.8717645721