Molecule SMILES: CN1CC11C2NC2C1=O
Rotational constants A, B, C (GHz): 2.59264, 1.62646, 1.19878
Dipole moment mu (Debye): 4.7259
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1056.329
Zero-point vibrational energy (Hartree): 0.135127
Internal energy at 0 K (Hartree): -417.932968
Internal energy at 298.15 K (Hartree): -417.92487
Enthalpy at 298.15 K (Hartree): -417.923926
Free energy at 298.15 K (Hartree): -417.965609
Heat capacity at 298.15 K (cal/mol K): 30.561
Atomization energy at 0 K (kcal/mol): -1642.725063159
Atomization energy at 298.15 K (kcal/mol): -1652.752656979
Atomization enthalpy at 298.15 K (kcal/mol): -1662.235572987
Atomization free energy at 298.15 K (kcal/mol): -1526.707434185