Molecule SMILES: CC12CC1CCC2(C)O
Rotational constants A, B, C (GHz): 2.0281, 1.82033, 1.40218
Dipole moment mu (Debye): 1.2273
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1091.9732
Zero-point vibrational energy (Hartree): 0.205461
Internal energy at 0 K (Hartree): -388.305031
Internal energy at 298.15 K (Hartree): -388.295738
Enthalpy at 298.15 K (Hartree): -388.294794
Free energy at 298.15 K (Hartree): -388.337944
Heat capacity at 298.15 K (cal/mol K): 37.397
Atomization energy at 0 K (kcal/mol): -2172.7210470861
Atomization energy at 298.15 K (kcal/mol): -2187.3313391331
Atomization enthalpy at 298.15 K (kcal/mol): -2200.372231171
Atomization free energy at 298.15 K (kcal/mol): -2017.3774290821