Molecule SMILES: Cc1c(cno1)C=O
Rotational constants A, B, C (GHz): 3.4599, 1.86085, 1.21922
Dipole moment mu (Debye): 3.3262
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 914.241
Zero-point vibrational energy (Hartree): 0.094908
Internal energy at 0 K (Hartree): -398.614975
Internal energy at 298.15 K (Hartree): -398.607759
Enthalpy at 298.15 K (Hartree): -398.606815
Free energy at 298.15 K (Hartree): -398.646965
Heat capacity at 298.15 K (cal/mol K): 25.074
Atomization energy at 0 K (kcal/mol): -1359.6432030791
Atomization energy at 298.15 K (kcal/mol): -1366.669421352
Atomization enthalpy at 298.15 K (kcal/mol): -1373.780980849
Atomization free energy at 298.15 K (kcal/mol): -1272.4527100561