Molecule SMILES: O=C1OC2C3CCC2C13
Rotational constants A, B, C (GHz): 4.20836, 1.39672, 1.3579
Dipole moment mu (Debye): 4.662
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 977.4802
Zero-point vibrational energy (Hartree): 0.139679
Internal energy at 0 K (Hartree): -421.858407
Internal energy at 298.15 K (Hartree): -421.852184
Enthalpy at 298.15 K (Hartree): -421.851239
Free energy at 298.15 K (Hartree): -421.888884
Heat capacity at 298.15 K (cal/mol K): 25.774
Atomization energy at 0 K (kcal/mol): -1756.8124744491
Atomization energy at 298.15 K (kcal/mol): -1768.0172751531
Atomization enthalpy at 298.15 K (kcal/mol): -1777.499563652
Atomization free energy at 298.15 K (kcal/mol): -1639.797106165