Molecule SMILES: C1C2OC3CC=C1C23
Rotational constants A, B, C (GHz): 3.73111, 2.82311, 2.1168
Dipole moment mu (Debye): 1.0296
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 687.4937
Zero-point vibrational energy (Hartree): 0.132609
Internal energy at 0 K (Hartree): -346.537608
Internal energy at 298.15 K (Hartree): -346.532061
Enthalpy at 298.15 K (Hartree): -346.531117
Free energy at 298.15 K (Hartree): -346.566799
Heat capacity at 298.15 K (cal/mol K): 23.478
Atomization energy at 0 K (kcal/mol): -1596.032118469
Atomization energy at 298.15 K (kcal/mol): -1606.772562513
Atomization enthalpy at 298.15 K (kcal/mol): -1615.663110025
Atomization free energy at 298.15 K (kcal/mol): -1487.592915688