Molecule SMILES: COCC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.32837, 0.90238, 0.88084
Dipole moment mu (Debye): 2.0107
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1420.1385
Zero-point vibrational energy (Hartree): 0.183455
Internal energy at 0 K (Hartree): -424.18439
Internal energy at 298.15 K (Hartree): -424.175945
Enthalpy at 298.15 K (Hartree): -424.175
Free energy at 298.15 K (Hartree): -424.218088
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1960.6845009681
Atomization energy at 298.15 K (kcal/mol): -1974.04918765
Atomization enthalpy at 298.15 K (kcal/mol): -1985.903460169
Atomization free energy at 298.15 K (kcal/mol): -1818.9484156291