Molecule SMILES: OC1C2C3OC2C13C=O
Rotational constants A, B, C (GHz): 2.22062, 1.89755, 1.23735
Dipole moment mu (Debye): 2.6837
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 987.4584
Zero-point vibrational energy (Hartree): 0.110537
Internal energy at 0 K (Hartree): -457.658874
Internal energy at 298.15 K (Hartree): -457.651212
Enthalpy at 298.15 K (Hartree): -457.650268
Free energy at 298.15 K (Hartree): -457.691504
Heat capacity at 298.15 K (cal/mol K): 28.503
Atomization energy at 0 K (kcal/mol): -1495.2704883031
Atomization energy at 298.15 K (kcal/mol): -1503.794570559
Atomization enthalpy at 298.15 K (kcal/mol): -1512.091494557
Atomization free energy at 298.15 K (kcal/mol): -1392.7210849961