Molecule SMILES: Cc1ncc(o1)C=O
Rotational constants A, B, C (GHz): 5.14764, 1.48326, 1.15977
Dipole moment mu (Debye): 2.2478
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 967.1614
Zero-point vibrational energy (Hartree): 0.095457
Internal energy at 0 K (Hartree): -398.652974
Internal energy at 298.15 K (Hartree): -398.645835
Enthalpy at 298.15 K (Hartree): -398.644891
Free energy at 298.15 K (Hartree): -398.684905
Heat capacity at 298.15 K (cal/mol K): 24.717
Atomization energy at 0 K (kcal/mol): -1383.48791757
Atomization energy at 298.15 K (kcal/mol): -1390.562454036
Atomization enthalpy at 298.15 K (kcal/mol): -1397.674013533
Atomization free energy at 298.15 K (kcal/mol): -1296.260401516