Molecule SMILES: OC12C3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.99483, 2.70918, 1.7402
Dipole moment mu (Debye): 3.5662
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 745.8583
Zero-point vibrational energy (Hartree): 0.107008
Internal energy at 0 K (Hartree): -382.498247
Internal energy at 298.15 K (Hartree): -382.491751
Enthalpy at 298.15 K (Hartree): -382.490807
Free energy at 298.15 K (Hartree): -382.528617
Heat capacity at 298.15 K (cal/mol K): 25.318
Atomization energy at 0 K (kcal/mol): -1434.999503871
Atomization energy at 298.15 K (kcal/mol): -1443.366708877
Atomization enthalpy at 298.15 K (kcal/mol): -1451.071264379
Atomization free energy at 298.15 K (kcal/mol): -1340.415072301