Molecule SMILES: OC1COC1CC=O
Rotational constants A, B, C (GHz): 4.24459, 1.22276, 1.02237
Dipole moment mu (Debye): 4.8507
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1110.0718
Zero-point vibrational energy (Hartree): 0.128208
Internal energy at 0 K (Hartree): -420.855023
Internal energy at 298.15 K (Hartree): -420.846463
Enthalpy at 298.15 K (Hartree): -420.845519
Free energy at 298.15 K (Hartree): -420.889569
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1521.8611821781
Atomization energy at 298.15 K (kcal/mol): -1530.7096865871
Atomization enthalpy at 298.15 K (kcal/mol): -1539.6002340991
Atomization free energy at 298.15 K (kcal/mol): -1416.270242748