Molecule SMILES: CC1=C(COC1)C2CC2
Rotational constants A, B, C (GHz): 2.65258, 1.2396, 0.92083
Dipole moment mu (Debye): 2.0018
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1329.1006
Zero-point vibrational energy (Hartree): 0.182304
Internal energy at 0 K (Hartree): -387.087581
Internal energy at 298.15 K (Hartree): -387.078301
Enthalpy at 298.15 K (Hartree): -387.077357
Free energy at 298.15 K (Hartree): -387.122622
Heat capacity at 298.15 K (cal/mol K): 33.84
Atomization energy at 0 K (kcal/mol): -2036.6118349501
Atomization energy at 298.15 K (kcal/mol): -2049.4531791261
Atomization enthalpy at 298.15 K (kcal/mol): -2061.308079154
Atomization free energy at 298.15 K (kcal/mol): -1895.97451787