Molecule SMILES: O=C1OC23CC(CC2)C13
Rotational constants A, B, C (GHz): 3.45196, 1.45161, 1.42179
Dipole moment mu (Debye): 4.2991
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 970.8567
Zero-point vibrational energy (Hartree): 0.137677
Internal energy at 0 K (Hartree): -421.755648
Internal energy at 298.15 K (Hartree): -421.749036
Enthalpy at 298.15 K (Hartree): -421.748092
Free energy at 298.15 K (Hartree): -421.786495
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1692.3302771181
Atomization energy at 298.15 K (kcal/mol): -1703.290976821
Atomization enthalpy at 298.15 K (kcal/mol): -1712.773892829
Atomization free energy at 298.15 K (kcal/mol): -1575.547087164