Molecule SMILES: CC12CC1OC21CCC1
Rotational constants A, B, C (GHz): 2.69765, 1.53507, 1.30001
Dipole moment mu (Debye): 1.6796
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1090.2956
Zero-point vibrational energy (Hartree): 0.181982
Internal energy at 0 K (Hartree): -387.045999
Internal energy at 298.15 K (Hartree): -387.037594
Enthalpy at 298.15 K (Hartree): -387.03665
Free energy at 298.15 K (Hartree): -387.078653
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -2010.518755712
Atomization energy at 298.15 K (kcal/mol): -2023.9091702631
Atomization enthalpy at 298.15 K (kcal/mol): -2035.764070291
Atomization free energy at 298.15 K (kcal/mol): -1868.383574649