Molecule SMILES: N=C1C=CNC=CC1=O
Rotational constants A, B, C (GHz): 2.66726, 1.66208, 1.02399
Dipole moment mu (Debye): 7.8954
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1085.4505
Zero-point vibrational energy (Hartree): 0.115856
Internal energy at 0 K (Hartree): -416.835608
Internal energy at 298.15 K (Hartree): -416.828211
Enthalpy at 298.15 K (Hartree): -416.827267
Free energy at 298.15 K (Hartree): -416.868375
Heat capacity at 298.15 K (cal/mol K): 28.048
Atomization energy at 0 K (kcal/mol): -1581.973406833
Atomization energy at 298.15 K (kcal/mol): -1590.663778974
Atomization enthalpy at 298.15 K (kcal/mol): -1598.960702972
Atomization free energy at 298.15 K (kcal/mol): -1479.405805765