Molecule SMILES: CC1=CC2OCCC2C1
Rotational constants A, B, C (GHz): 3.18939, 1.30931, 1.13451
Dipole moment mu (Debye): 1.8632
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1175.4509
Zero-point vibrational energy (Hartree): 0.184968
Internal energy at 0 K (Hartree): -387.121667
Internal energy at 298.15 K (Hartree): -387.11361
Enthalpy at 298.15 K (Hartree): -387.112666
Free energy at 298.15 K (Hartree): -387.154495
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -2058.0011067241
Atomization energy at 298.15 K (kcal/mol): -2071.6098944071
Atomization enthalpy at 298.15 K (kcal/mol): -2083.464794435
Atomization free energy at 298.15 K (kcal/mol): -1915.975112227