Molecule SMILES: CC1=C(C)C2COC2C1
Rotational constants A, B, C (GHz): 2.52862, 1.54496, 1.09994
Dipole moment mu (Debye): 1.8167
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1176.3811
Zero-point vibrational energy (Hartree): 0.182701
Internal energy at 0 K (Hartree): -387.100442
Internal energy at 298.15 K (Hartree): -387.091671
Enthalpy at 298.15 K (Hartree): -387.090727
Free energy at 298.15 K (Hartree): -387.133707
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -2044.6822281991
Atomization energy at 298.15 K (kcal/mol): -2057.8429744561
Atomization enthalpy at 298.15 K (kcal/mol): -2069.697874484
Atomization free energy at 298.15 K (kcal/mol): -1902.9304551351