Molecule SMILES: CCC1=CC2OC2CC1
Rotational constants A, B, C (GHz): 3.50058, 1.11487, 0.96633
Dipole moment mu (Debye): 1.9276
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1302.4452
Zero-point vibrational energy (Hartree): 0.183696
Internal energy at 0 K (Hartree): -387.097289
Internal energy at 298.15 K (Hartree): -387.088783
Enthalpy at 298.15 K (Hartree): -387.087839
Free energy at 298.15 K (Hartree): -387.130512
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -2042.703692322
Atomization energy at 298.15 K (kcal/mol): -2056.030728464
Atomization enthalpy at 298.15 K (kcal/mol): -2067.885628492
Atomization free energy at 298.15 K (kcal/mol): -1900.9255638801