Molecule SMILES: CCC1(C)CC(O)C1C
Rotational constants A, B, C (GHz): 2.05018, 1.26638, 1.17258
Dipole moment mu (Debye): 1.2174
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1302.1101
Zero-point vibrational energy (Hartree): 0.227191
Internal energy at 0 K (Hartree): -389.490383
Internal energy at 298.15 K (Hartree): -389.479703
Enthalpy at 298.15 K (Hartree): -389.478759
Free energy at 298.15 K (Hartree): -389.52511
Heat capacity at 298.15 K (cal/mol K): 40.992
Atomization energy at 0 K (kcal/mol): -2288.6884753401
Atomization energy at 298.15 K (kcal/mol): -2304.2055178921
Atomization enthalpy at 298.15 K (kcal/mol): -2318.43240194
Atomization free energy at 298.15 K (kcal/mol): -2121.1121968901