Molecule SMILES: CN=c1[nH]cnn1C=O
Rotational constants A, B, C (GHz): 2.81652, 1.39691, 0.93932
Dipole moment mu (Debye): 6.3163
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1182.505
Zero-point vibrational energy (Hartree): 0.112766
Internal energy at 0 K (Hartree): -450.147343
Internal energy at 298.15 K (Hartree): -450.13881
Enthalpy at 298.15 K (Hartree): -450.137866
Free energy at 298.15 K (Hartree): -450.180986
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1480.038962346
Atomization energy at 298.15 K (kcal/mol): -1488.015229245
Atomization enthalpy at 298.15 K (kcal/mol): -1496.312153243
Atomization free energy at 298.15 K (kcal/mol): -1377.404845324