Molecule SMILES: CC12CCC1(O2)C1CO1
Rotational constants A, B, C (GHz): 2.89376, 1.43034, 1.14782
Dipole moment mu (Debye): 1.8496
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1125.5665
Zero-point vibrational energy (Hartree): 0.157755
Internal energy at 0 K (Hartree): -422.973832
Internal energy at 298.15 K (Hartree): -422.965325
Enthalpy at 298.15 K (Hartree): -422.964381
Free energy at 298.15 K (Hartree): -423.006963
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1828.9000808601
Atomization energy at 298.15 K (kcal/mol): -1840.4487564961
Atomization enthalpy at 298.15 K (kcal/mol): -1851.117664514
Atomization free energy at 298.15 K (kcal/mol): -1700.17915969