Molecule SMILES: OC1C2C3OC1C23C=O
Rotational constants A, B, C (GHz): 3.72398, 1.24049, 1.17661
Dipole moment mu (Debye): 2.5734
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1051.2826
Zero-point vibrational energy (Hartree): 0.112097
Internal energy at 0 K (Hartree): -457.701006
Internal energy at 298.15 K (Hartree): -457.693744
Enthalpy at 298.15 K (Hartree): -457.6928
Free energy at 298.15 K (Hartree): -457.73304
Heat capacity at 298.15 K (cal/mol K): 27.674
Atomization energy at 0 K (kcal/mol): -1521.7086974911
Atomization energy at 298.15 K (kcal/mol): -1530.483783347
Atomization enthalpy at 298.15 K (kcal/mol): -1538.780707345
Atomization free energy at 298.15 K (kcal/mol): -1418.78529882