Molecule SMILES: CC12CC(C1)C2C1CO1
Rotational constants A, B, C (GHz): 3.08896, 1.2586, 1.12804
Dipole moment mu (Debye): 1.5989
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3483
Electronic spatial extent r2 (Bohr^2): 1190.0733
Zero-point vibrational energy (Hartree): 0.182723
Internal energy at 0 K (Hartree): -387.018754
Internal energy at 298.15 K (Hartree): -387.010426
Enthalpy at 298.15 K (Hartree): -387.009482
Free energy at 298.15 K (Hartree): -387.051972
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1993.4222730071
Atomization energy at 298.15 K (kcal/mol): -2006.8610057511
Atomization enthalpy at 298.15 K (kcal/mol): -2018.715905779
Atomization free energy at 298.15 K (kcal/mol): -1851.6410070201