Molecule SMILES: CC12CC3(C)OC1C23C
Rotational constants A, B, C (GHz): 2.47261, 1.58396, 1.34802
Dipole moment mu (Debye): 1.8642
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1098.948
Zero-point vibrational energy (Hartree): 0.180453
Internal energy at 0 K (Hartree): -387.04653
Internal energy at 298.15 K (Hartree): -387.037373
Enthalpy at 298.15 K (Hartree): -387.036429
Free energy at 298.15 K (Hartree): -387.079599
Heat capacity at 298.15 K (cal/mol K): 35.357
Atomization energy at 0 K (kcal/mol): -2010.8519629911
Atomization energy at 298.15 K (kcal/mol): -2023.7704907741
Atomization enthalpy at 298.15 K (kcal/mol): -2035.625390802
Atomization free energy at 298.15 K (kcal/mol): -1868.977198163