Molecule SMILES: CC12CC1OC(C)(C)C2
Rotational constants A, B, C (GHz): 2.80054, 1.34551, 1.20437
Dipole moment mu (Debye): 1.4318
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1191.7916
Zero-point vibrational energy (Hartree): 0.204343
Internal energy at 0 K (Hartree): -388.29838
Internal energy at 298.15 K (Hartree): -388.288972
Enthalpy at 298.15 K (Hartree): -388.288028
Free energy at 298.15 K (Hartree): -388.331808
Heat capacity at 298.15 K (cal/mol K): 37.256
Atomization energy at 0 K (kcal/mol): -2168.5474847271
Atomization energy at 298.15 K (kcal/mol): -2183.0856132391
Atomization enthalpy at 298.15 K (kcal/mol): -2196.126505277
Atomization free energy at 298.15 K (kcal/mol): -2013.5270338581