Molecule SMILES: CC1C2OC2(C)C11CC1
Rotational constants A, B, C (GHz): 2.05836, 1.76571, 1.26821
Dipole moment mu (Debye): 1.8498
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1118.7115
Zero-point vibrational energy (Hartree): 0.180783
Internal energy at 0 K (Hartree): -387.047543
Internal energy at 298.15 K (Hartree): -387.038554
Enthalpy at 298.15 K (Hartree): -387.03761
Free energy at 298.15 K (Hartree): -387.080634
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -2011.4876296081
Atomization energy at 298.15 K (kcal/mol): -2024.511578903
Atomization enthalpy at 298.15 K (kcal/mol): -2036.366478931
Atomization free energy at 298.15 K (kcal/mol): -1869.626669978