Molecule SMILES: CC12NC1C(=O)C=C2N
Rotational constants A, B, C (GHz): 2.65232, 1.57591, 1.1354
Dipole moment mu (Debye): 6.1011
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1080.1778
Zero-point vibrational energy (Hartree): 0.136759
Internal energy at 0 K (Hartree): -418.019691
Internal energy at 298.15 K (Hartree): -418.011465
Enthalpy at 298.15 K (Hartree): -418.010521
Free energy at 298.15 K (Hartree): -418.051977
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1697.1445261661
Atomization energy at 298.15 K (kcal/mol): -1707.091798834
Atomization enthalpy at 298.15 K (kcal/mol): -1716.574714842
Atomization free energy at 298.15 K (kcal/mol): -1580.904131497