Molecule SMILES: C1C2CC=CCOC12
Rotational constants A, B, C (GHz): 3.32973, 2.2601, 1.50912
Dipole moment mu (Debye): 1.0668
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 860.2135
Zero-point vibrational energy (Hartree): 0.155868
Internal energy at 0 K (Hartree): -347.78663
Internal energy at 298.15 K (Hartree): -347.779862
Enthalpy at 298.15 K (Hartree): -347.778918
Free energy at 298.15 K (Hartree): -347.817248
Heat capacity at 298.15 K (cal/mol K): 27.221
Atomization energy at 0 K (kcal/mol): -1751.9530447531
Atomization energy at 298.15 K (kcal/mol): -1763.704405796
Atomization enthalpy at 298.15 K (kcal/mol): -1773.780945318
Atomization free energy at 298.15 K (kcal/mol): -1631.0383355431