Molecule SMILES: CC1C2C1C(=O)N2C=N
Rotational constants A, B, C (GHz): 2.42661, 1.50987, 1.25195
Dipole moment mu (Debye): 5.4109
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1074.4492
Zero-point vibrational energy (Hartree): 0.135626
Internal energy at 0 K (Hartree): -417.999698
Internal energy at 298.15 K (Hartree): -417.991265
Enthalpy at 298.15 K (Hartree): -417.990321
Free energy at 298.15 K (Hartree): -418.033066
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1684.5987387291
Atomization energy at 298.15 K (kcal/mol): -1694.4161170341
Atomization enthalpy at 298.15 K (kcal/mol): -1703.899033042
Atomization free energy at 298.15 K (kcal/mol): -1569.0373087981