Molecule SMILES: c1coc(n1)C=O
Rotational constants A, B, C (GHz): 8.58513, 2.10593, 1.6911
Dipole moment mu (Debye): 4.3222
Isotropic polarizability alpha (Bohr^3): 52.75
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 660.3451
Zero-point vibrational energy (Hartree): 0.067721
Internal energy at 0 K (Hartree): -359.345792
Internal energy at 298.15 K (Hartree): -359.340374
Enthalpy at 298.15 K (Hartree): -359.339429
Free energy at 298.15 K (Hartree): -359.375205
Heat capacity at 298.15 K (cal/mol K): 18.814
Atomization energy at 0 K (kcal/mol): -1094.919118794
Atomization energy at 298.15 K (kcal/mol): -1100.407312508
Atomization enthalpy at 298.15 K (kcal/mol): -1105.73988399
Atomization free energy at 298.15 K (kcal/mol): -1028.609615255