Molecule SMILES: CC12OC1CC1CC2C1
Rotational constants A, B, C (GHz): 2.71456, 1.7532, 1.46412
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 1004.0483
Zero-point vibrational energy (Hartree): 0.184756
Internal energy at 0 K (Hartree): -387.082339
Internal energy at 298.15 K (Hartree): -387.074921
Enthalpy at 298.15 K (Hartree): -387.073976
Free energy at 298.15 K (Hartree): -387.113555
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -2033.322432772
Atomization energy at 298.15 K (kcal/mol): -2047.332198706
Atomization enthalpy at 298.15 K (kcal/mol): -2059.186471225
Atomization free energy at 298.15 K (kcal/mol): -1890.284893767