Molecule SMILES: OC1CCC2CC12O
Rotational constants A, B, C (GHz): 2.55454, 2.44069, 1.58753
Dipole moment mu (Debye): 1.6516
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 859.3798
Zero-point vibrational energy (Hartree): 0.154456
Internal energy at 0 K (Hartree): -384.934796
Internal energy at 298.15 K (Hartree): -384.927196
Enthalpy at 298.15 K (Hartree): -384.926252
Free energy at 298.15 K (Hartree): -384.966108
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1708.2526904841
Atomization energy at 298.15 K (kcal/mol): -1719.48133653
Atomization enthalpy at 298.15 K (kcal/mol): -1729.557876052
Atomization free energy at 298.15 K (kcal/mol): -1587.517448848