Molecule SMILES: C1C2OC11CC=CC21
Rotational constants A, B, C (GHz): 4.31364, 2.24308, 1.9532
Dipole moment mu (Debye): 2.0412
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 729.6934
Zero-point vibrational energy (Hartree): 0.131966
Internal energy at 0 K (Hartree): -346.507534
Internal energy at 298.15 K (Hartree): -346.501817
Enthalpy at 298.15 K (Hartree): -346.500873
Free energy at 298.15 K (Hartree): -346.536887
Heat capacity at 298.15 K (cal/mol K): 24.281
Atomization energy at 0 K (kcal/mol): -1577.1604128031
Atomization energy at 298.15 K (kcal/mol): -1587.794180317
Atomization enthalpy at 298.15 K (kcal/mol): -1596.684727829
Atomization free energy at 298.15 K (kcal/mol): -1468.82286648