Molecule SMILES: CC12CNC(=O)C1N2
Rotational constants A, B, C (GHz): 4.22611, 1.75775, 1.48334
Dipole moment mu (Debye): 3.9787
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 868.9384
Zero-point vibrational energy (Hartree): 0.132381
Internal energy at 0 K (Hartree): -379.945345
Internal energy at 298.15 K (Hartree): -379.938168
Enthalpy at 298.15 K (Hartree): -379.937224
Free energy at 298.15 K (Hartree): -379.976535
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1554.339793
Atomization energy at 298.15 K (kcal/mol): -1564.0561423561
Atomization enthalpy at 298.15 K (kcal/mol): -1572.946689868
Atomization free energy at 298.15 K (kcal/mol): -1446.538766872