Molecule SMILES: CC1(C)C2C3OC3C12
Rotational constants A, B, C (GHz): 4.06994, 1.93272, 1.63595
Dipole moment mu (Debye): 1.7477
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 849.2152
Zero-point vibrational energy (Hartree): 0.152115
Internal energy at 0 K (Hartree): -347.719379
Internal energy at 298.15 K (Hartree): -347.711766
Enthalpy at 298.15 K (Hartree): -347.710822
Free energy at 298.15 K (Hartree): -347.75138
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1709.7524369941
Atomization energy at 298.15 K (kcal/mol): -1720.9735529321
Atomization enthalpy at 298.15 K (kcal/mol): -1731.050092454
Atomization free energy at 298.15 K (kcal/mol): -1589.705572731