Molecule SMILES: O=C1CC2C3COC2C13
Rotational constants A, B, C (GHz): 4.02967, 1.41447, 1.33068
Dipole moment mu (Debye): 2.6823
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 977.1227
Zero-point vibrational energy (Hartree): 0.138693
Internal energy at 0 K (Hartree): -421.832398
Internal energy at 298.15 K (Hartree): -421.826048
Enthalpy at 298.15 K (Hartree): -421.825103
Free energy at 298.15 K (Hartree): -421.863025
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1740.4915928681
Atomization energy at 298.15 K (kcal/mol): -1751.616699929
Atomization enthalpy at 298.15 K (kcal/mol): -1761.098988428
Atomization free energy at 298.15 K (kcal/mol): -1623.5703509341