Molecule SMILES: CC1C2C1C(=O)NC2=N
Rotational constants A, B, C (GHz): 2.09468, 1.7423, 1.02852
Dipole moment mu (Debye): 1.2655
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1148.9294
Zero-point vibrational energy (Hartree): 0.137714
Internal energy at 0 K (Hartree): -418.059522
Internal energy at 298.15 K (Hartree): -418.05167
Enthalpy at 298.15 K (Hartree): -418.050726
Free energy at 298.15 K (Hartree): -418.091835
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1722.1388371451
Atomization energy at 298.15 K (kcal/mol): -1732.3207981791
Atomization enthalpy at 298.15 K (kcal/mol): -1741.803714187
Atomization free energy at 298.15 K (kcal/mol): -1605.9153852191