Molecule SMILES: CCC1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.33262, 1.19992, 0.99761
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1258.7755
Zero-point vibrational energy (Hartree): 0.183971
Internal energy at 0 K (Hartree): -387.083137
Internal energy at 298.15 K (Hartree): -387.074785
Enthalpy at 298.15 K (Hartree): -387.073841
Free energy at 298.15 K (Hartree): -387.116362
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -2033.8231849541
Atomization energy at 298.15 K (kcal/mol): -2047.2468574821
Atomization enthalpy at 298.15 K (kcal/mol): -2059.10175751
Atomization free energy at 298.15 K (kcal/mol): -1892.0463115301