Molecule SMILES: CNc1cc(co1)C=O
Rotational constants A, B, C (GHz): 6.50393, 0.84328, 0.75806
Dipole moment mu (Debye): 4.7545
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 1446.8991
Zero-point vibrational energy (Hartree): 0.124029
Internal energy at 0 K (Hartree): -437.916908
Internal energy at 298.15 K (Hartree): -437.908203
Enthalpy at 298.15 K (Hartree): -437.907259
Free energy at 298.15 K (Hartree): -437.951063
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1644.918207114
Atomization energy at 298.15 K (kcal/mol): -1653.6763502271
Atomization enthalpy at 298.15 K (kcal/mol): -1662.56627023
Atomization free energy at 298.15 K (kcal/mol): -1536.588190899