Molecule SMILES: COC1COC2CC2C1
Rotational constants A, B, C (GHz): 3.62457, 1.11171, 0.94317
Dipole moment mu (Debye): 0.7608
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1300.8421
Zero-point vibrational energy (Hartree): 0.183423
Internal energy at 0 K (Hartree): -424.198336
Internal energy at 298.15 K (Hartree): -424.189696
Enthalpy at 298.15 K (Hartree): -424.188752
Free energy at 298.15 K (Hartree): -424.231798
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1969.435741482
Atomization energy at 298.15 K (kcal/mol): -1982.6780639091
Atomization enthalpy at 298.15 K (kcal/mol): -1994.5329639371
Atomization free energy at 298.15 K (kcal/mol): -1827.5515640191