Molecule SMILES: c1conc1COC=O
Rotational constants A, B, C (GHz): 5.64036, 0.7991, 0.72324
Dipole moment mu (Debye): 3.0171
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1447.8408
Zero-point vibrational energy (Hartree): 0.100587
Internal energy at 0 K (Hartree): -473.829622
Internal energy at 298.15 K (Hartree): -473.821718
Enthalpy at 298.15 K (Hartree): -473.820774
Free energy at 298.15 K (Hartree): -473.864234
Heat capacity at 298.15 K (cal/mol K): 27.041
Atomization energy at 0 K (kcal/mol): -1453.812223691
Atomization energy at 298.15 K (kcal/mol): -1461.2952685161
Atomization enthalpy at 298.15 K (kcal/mol): -1468.999196509
Atomization free energy at 298.15 K (kcal/mol): -1358.8839171891