Molecule SMILES: CC1=CC2OC2C1(C)C
Rotational constants A, B, C (GHz): 2.20657, 1.72123, 1.33372
Dipole moment mu (Debye): 1.9798
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1086.8114
Zero-point vibrational energy (Hartree): 0.181106
Internal energy at 0 K (Hartree): -387.092746
Internal energy at 298.15 K (Hartree): -387.083656
Enthalpy at 298.15 K (Hartree): -387.082712
Free energy at 298.15 K (Hartree): -387.12574
Heat capacity at 298.15 K (cal/mol K): 35.426
Atomization energy at 0 K (kcal/mol): -2039.852918935
Atomization energy at 298.15 K (kcal/mol): -2052.8134898211
Atomization enthalpy at 298.15 K (kcal/mol): -2064.668389849
Atomization free energy at 298.15 K (kcal/mol): -1897.9310909321