Molecule SMILES: CC1C(C)N1C(N)=O
Rotational constants A, B, C (GHz): 2.73755, 1.96635, 1.42665
Dipole moment mu (Debye): 3.2025
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 940.274
Zero-point vibrational energy (Hartree): 0.15316
Internal energy at 0 K (Hartree): -381.142914
Internal energy at 298.15 K (Hartree): -381.13403
Enthalpy at 298.15 K (Hartree): -381.133086
Free energy at 298.15 K (Hartree): -381.176109
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1677.9734987071
Atomization energy at 298.15 K (kcal/mol): -1688.395795688
Atomization enthalpy at 298.15 K (kcal/mol): -1698.47233521
Atomization free energy at 298.15 K (kcal/mol): -1558.059666352