Molecule SMILES: CC1C=CC(=O)NC=N1
Rotational constants A, B, C (GHz): 2.88026, 1.4073, 1.10462
Dipole moment mu (Debye): 1.7261
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1115.1946
Zero-point vibrational energy (Hartree): 0.138034
Internal energy at 0 K (Hartree): -418.051352
Internal energy at 298.15 K (Hartree): -418.043281
Enthalpy at 298.15 K (Hartree): -418.042336
Free energy at 298.15 K (Hartree): -418.084832
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1717.0120886151
Atomization energy at 298.15 K (kcal/mol): -1727.056625178
Atomization enthalpy at 298.15 K (kcal/mol): -1736.538913677
Atomization free energy at 298.15 K (kcal/mol): -1601.5209396921