Molecule SMILES: O=C1C2COC3CC2C13
Rotational constants A, B, C (GHz): 2.922, 1.82745, 1.61472
Dipole moment mu (Debye): 3.3635
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 887.2623
Zero-point vibrational energy (Hartree): 0.138505
Internal energy at 0 K (Hartree): -421.810114
Internal energy at 298.15 K (Hartree): -421.80374
Enthalpy at 298.15 K (Hartree): -421.802795
Free energy at 298.15 K (Hartree): -421.840667
Heat capacity at 298.15 K (cal/mol K): 26.506
Atomization energy at 0 K (kcal/mol): -1726.5081823121
Atomization energy at 298.15 K (kcal/mol): -1737.6182291571
Atomization enthalpy at 298.15 K (kcal/mol): -1747.100517656
Atomization free energy at 298.15 K (kcal/mol): -1609.540504712