Molecule SMILES: CC1=CC(=N)N(C1)C=O
Rotational constants A, B, C (GHz): 3.51105, 1.18271, 0.89451
Dipole moment mu (Debye): 6.6839
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1265.2507
Zero-point vibrational energy (Hartree): 0.136115
Internal energy at 0 K (Hartree): -418.056726
Internal energy at 298.15 K (Hartree): -418.048156
Enthalpy at 298.15 K (Hartree): -418.047211
Free energy at 298.15 K (Hartree): -418.09021
Heat capacity at 298.15 K (cal/mol K): 31.076
Atomization energy at 0 K (kcal/mol): -1720.384321981
Atomization energy at 298.15 K (kcal/mol): -1730.115731553
Atomization enthalpy at 298.15 K (kcal/mol): -1739.598020052
Atomization free energy at 298.15 K (kcal/mol): -1604.8956830941