Molecule SMILES: CC12CC(C)(C)C1(C)O2
Rotational constants A, B, C (GHz): 2.31395, 1.43514, 1.29197
Dipole moment mu (Debye): 1.7749
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1182.4148
Zero-point vibrational energy (Hartree): 0.202498
Internal energy at 0 K (Hartree): -388.283574
Internal energy at 298.15 K (Hartree): -388.273423
Enthalpy at 298.15 K (Hartree): -388.272479
Free energy at 298.15 K (Hartree): -388.317436
Heat capacity at 298.15 K (cal/mol K): 39.231
Atomization energy at 0 K (kcal/mol): -2159.2565864731
Atomization energy at 298.15 K (kcal/mol): -2173.3284757981
Atomization enthalpy at 298.15 K (kcal/mol): -2186.369367836
Atomization free energy at 298.15 K (kcal/mol): -2004.5084745101