Molecule SMILES: CC1(C)C2CC3OC3C12
Rotational constants A, B, C (GHz): 3.05514, 1.41579, 1.32575
Dipole moment mu (Debye): 1.7699
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1086.6096
Zero-point vibrational energy (Hartree): 0.182861
Internal energy at 0 K (Hartree): -387.070069
Internal energy at 298.15 K (Hartree): -387.061821
Enthalpy at 298.15 K (Hartree): -387.060877
Free energy at 298.15 K (Hartree): -387.10225
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -2025.6228973421
Atomization energy at 298.15 K (kcal/mol): -2039.1118308061
Atomization enthalpy at 298.15 K (kcal/mol): -2050.966730834
Atomization free energy at 298.15 K (kcal/mol): -1883.1909045221