Molecule SMILES: CC1CC2OCOC2C1
Rotational constants A, B, C (GHz): 3.36629, 1.25075, 1.07669
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1194.4657
Zero-point vibrational energy (Hartree): 0.184883
Internal energy at 0 K (Hartree): -424.248838
Internal energy at 298.15 K (Hartree): -424.240838
Enthalpy at 298.15 K (Hartree): -424.239894
Free energy at 298.15 K (Hartree): -424.281573
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -2001.126201
Atomization energy at 298.15 K (kcal/mol): -2014.770129187
Atomization enthalpy at 298.15 K (kcal/mol): -2026.625029215
Atomization free energy at 298.15 K (kcal/mol): -1858.785824494