Molecule SMILES: CNc1conc1C=O
Rotational constants A, B, C (GHz): 1.99876, 1.8136, 0.9589
Dipole moment mu (Debye): 2.9561
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 1156.5142
Zero-point vibrational energy (Hartree): 0.112447
Internal energy at 0 K (Hartree): -453.939408
Internal energy at 298.15 K (Hartree): -453.931127
Enthalpy at 298.15 K (Hartree): -453.930183
Free energy at 298.15 K (Hartree): -453.972613
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1510.43298827
Atomization energy at 298.15 K (kcal/mol): -1518.568014946
Atomization enthalpy at 298.15 K (kcal/mol): -1526.864938944
Atomization free energy at 298.15 K (kcal/mol): -1407.884212472