Molecule SMILES: CC1C2CC1N2C(N)=O
Rotational constants A, B, C (GHz): 4.32872, 1.07663, 1.00573
Dipole moment mu (Debye): 3.368
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1241.0897
Zero-point vibrational energy (Hartree): 0.159881
Internal energy at 0 K (Hartree): -419.176278
Internal energy at 298.15 K (Hartree): -419.167822
Enthalpy at 298.15 K (Hartree): -419.166877
Free energy at 298.15 K (Hartree): -419.209308
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1795.0616580351
Atomization energy at 298.15 K (kcal/mol): -1806.6417091211
Atomization enthalpy at 298.15 K (kcal/mol): -1817.30998963
Atomization free energy at 298.15 K (kcal/mol): -1665.9171682901