Molecule SMILES: CC12COC1(C)C=CC2
Rotational constants A, B, C (GHz): 2.02064, 1.92225, 1.56183
Dipole moment mu (Debye): 1.8265
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1023.0562
Zero-point vibrational energy (Hartree): 0.182352
Internal energy at 0 K (Hartree): -387.096996
Internal energy at 298.15 K (Hartree): -387.088475
Enthalpy at 298.15 K (Hartree): -387.087531
Free energy at 298.15 K (Hartree): -387.12941
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -2042.519832185
Atomization energy at 298.15 K (kcal/mol): -2055.837455692
Atomization enthalpy at 298.15 K (kcal/mol): -2067.69235572
Atomization free energy at 298.15 K (kcal/mol): -1900.234048962