Molecule SMILES: CC1(O)C2CC1(CO)C2
Rotational constants A, B, C (GHz): 2.48537, 1.30686, 1.22555
Dipole moment mu (Debye): 2.1624
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1163.4344
Zero-point vibrational energy (Hartree): 0.181469
Internal energy at 0 K (Hartree): -424.170258
Internal energy at 298.15 K (Hartree): -424.160961
Enthalpy at 298.15 K (Hartree): -424.160017
Free energy at 298.15 K (Hartree): -424.203902
Heat capacity at 298.15 K (cal/mol K): 36.084
Atomization energy at 0 K (kcal/mol): -1951.8165437801
Atomization energy at 298.15 K (kcal/mol): -1964.6465927941
Atomization enthalpy at 298.15 K (kcal/mol): -1976.501492822
Atomization free energy at 298.15 K (kcal/mol): -1810.0465729551