Molecule SMILES: CC1(C)CC2C3OC1C23
Rotational constants A, B, C (GHz): 2.88914, 1.65765, 1.48612
Dipole moment mu (Debye): 1.6351
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1003.4388
Zero-point vibrational energy (Hartree): 0.18339
Internal energy at 0 K (Hartree): -387.065148
Internal energy at 298.15 K (Hartree): -387.057358
Enthalpy at 298.15 K (Hartree): -387.056414
Free energy at 298.15 K (Hartree): -387.0967
Heat capacity at 298.15 K (cal/mol K): 32.357
Atomization energy at 0 K (kcal/mol): -2022.5349255531
Atomization energy at 298.15 K (kcal/mol): -2036.3112581391
Atomization enthalpy at 298.15 K (kcal/mol): -2048.166158167
Atomization free energy at 298.15 K (kcal/mol): -1879.7082295721