Molecule SMILES: CC1CCC(O)C2OC12
Rotational constants A, B, C (GHz): 2.72493, 1.44685, 1.16041
Dipole moment mu (Debye): 2.4932
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1140.6971
Zero-point vibrational energy (Hartree): 0.183982
Internal energy at 0 K (Hartree): -424.229278
Internal energy at 298.15 K (Hartree): -424.220883
Enthalpy at 298.15 K (Hartree): -424.219939
Free energy at 298.15 K (Hartree): -424.262
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1988.8521249601
Atomization energy at 298.15 K (kcal/mol): -2002.2481870921
Atomization enthalpy at 298.15 K (kcal/mol): -2014.1030871201
Atomization free energy at 298.15 K (kcal/mol): -1846.5035908371