Molecule SMILES: OC1C2CC(O)CC12
Rotational constants A, B, C (GHz): 2.84915, 2.19404, 1.8646
Dipole moment mu (Debye): 3.0075
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 813.3636
Zero-point vibrational energy (Hartree): 0.155913
Internal energy at 0 K (Hartree): -384.933661
Internal energy at 298.15 K (Hartree): -384.926648
Enthalpy at 298.15 K (Hartree): -384.925704
Free energy at 298.15 K (Hartree): -384.964498
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1707.540467769
Atomization energy at 298.15 K (kcal/mol): -1719.137461598
Atomization enthalpy at 298.15 K (kcal/mol): -1729.21400112
Atomization free energy at 298.15 K (kcal/mol): -1586.507159358