Molecule SMILES: CC1C=CC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.72449, 1.4668, 1.03621
Dipole moment mu (Debye): 1.9735
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1140.017
Zero-point vibrational energy (Hartree): 0.13788
Internal energy at 0 K (Hartree): -418.07272
Internal energy at 298.15 K (Hartree): -418.064627
Enthalpy at 298.15 K (Hartree): -418.063683
Free energy at 298.15 K (Hartree): -418.105998
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1730.4207009271
Atomization energy at 298.15 K (kcal/mol): -1740.451432292
Atomization enthalpy at 298.15 K (kcal/mol): -1749.9343483001
Atomization free energy at 298.15 K (kcal/mol): -1614.8027951861