Molecule SMILES: O=CC1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.42869, 1.24237, 1.19398
Dipole moment mu (Debye): 3.3861
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1054.8713
Zero-point vibrational energy (Hartree): 0.137123
Internal energy at 0 K (Hartree): -421.786183
Internal energy at 298.15 K (Hartree): -421.779367
Enthalpy at 298.15 K (Hartree): -421.778423
Free energy at 298.15 K (Hartree): -421.817848
Heat capacity at 298.15 K (cal/mol K): 26.928
Atomization energy at 0 K (kcal/mol): -1711.4912644331
Atomization energy at 298.15 K (kcal/mol): -1722.3239523
Atomization enthalpy at 298.15 K (kcal/mol): -1731.806868308
Atomization free energy at 298.15 K (kcal/mol): -1595.2213768411