Molecule SMILES: COC1C2OC3C2C13C
Rotational constants A, B, C (GHz): 2.62448, 1.60118, 1.20364
Dipole moment mu (Debye): 2.0555
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1094.6883
Zero-point vibrational energy (Hartree): 0.157822
Internal energy at 0 K (Hartree): -422.94802
Internal energy at 298.15 K (Hartree): -422.939538
Enthalpy at 298.15 K (Hartree): -422.938594
Free energy at 298.15 K (Hartree): -422.981299
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1812.702818552
Atomization energy at 298.15 K (kcal/mol): -1824.267181913
Atomization enthalpy at 298.15 K (kcal/mol): -1834.936089931
Atomization free energy at 298.15 K (kcal/mol): -1684.074768714