Molecule SMILES: CC1C(N1C)C(N)=O
Rotational constants A, B, C (GHz): 3.38906, 1.37427, 1.18659
Dipole moment mu (Debye): 3.5572
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1084.0917
Zero-point vibrational energy (Hartree): 0.152827
Internal energy at 0 K (Hartree): -381.132795
Internal energy at 298.15 K (Hartree): -381.123783
Enthalpy at 298.15 K (Hartree): -381.122839
Free energy at 298.15 K (Hartree): -381.166256
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1671.623735136
Atomization energy at 298.15 K (kcal/mol): -1681.9657109651
Atomization enthalpy at 298.15 K (kcal/mol): -1692.042250487
Atomization free energy at 298.15 K (kcal/mol): -1551.876820175