Molecule SMILES: CCC1=CC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.40032, 1.10784, 0.88867
Dipole moment mu (Debye): 5.2273
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1304.9909
Zero-point vibrational energy (Hartree): 0.13642
Internal energy at 0 K (Hartree): -418.061654
Internal energy at 298.15 K (Hartree): -418.052875
Enthalpy at 298.15 K (Hartree): -418.051931
Free energy at 298.15 K (Hartree): -418.095738
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1723.476686333
Atomization energy at 298.15 K (kcal/mol): -1733.076946524
Atomization enthalpy at 298.15 K (kcal/mol): -1742.5598625321
Atomization free energy at 298.15 K (kcal/mol): -1608.364552846