Molecule SMILES: O=C1OCC2C3CC3C12
Rotational constants A, B, C (GHz): 2.85181, 1.78965, 1.41892
Dipole moment mu (Debye): 4.5105
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 938.1884
Zero-point vibrational energy (Hartree): 0.138506
Internal energy at 0 K (Hartree): -421.83476
Internal energy at 298.15 K (Hartree): -421.827986
Enthalpy at 298.15 K (Hartree): -421.827042
Free energy at 298.15 K (Hartree): -421.866024
Heat capacity at 298.15 K (cal/mol K): 26.991
Atomization energy at 0 K (kcal/mol): -1741.9737691261
Atomization energy at 298.15 K (kcal/mol): -1752.832812371
Atomization enthalpy at 298.15 K (kcal/mol): -1762.315728379
Atomization free energy at 298.15 K (kcal/mol): -1625.452250425