Molecule SMILES: CC1(CC(C1)(C)O)C
Rotational constants A, B, C (GHz): 3.34829, 1.55499, 1.31467
Dipole moment mu (Debye): 1.321
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1059.121
Zero-point vibrational energy (Hartree): 0.197859
Internal energy at 0 K (Hartree): -350.210567
Internal energy at 298.15 K (Hartree): -350.201259
Enthalpy at 298.15 K (Hartree): -350.200315
Free energy at 298.15 K (Hartree): -350.243425
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -2017.2920878581
Atomization energy at 298.15 K (kcal/mol): -2031.0037870171
Atomization enthalpy at 298.15 K (kcal/mol): -2043.452310559
Atomization free energy at 298.15 K (kcal/mol): -1871.0410752641