Molecule SMILES: CN1CC11C2CN2C1=O
Rotational constants A, B, C (GHz): 2.71971, 1.56854, 1.20847
Dipole moment mu (Debye): 4.6318
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1055.7317
Zero-point vibrational energy (Hartree): 0.135344
Internal energy at 0 K (Hartree): -417.947291
Internal energy at 298.15 K (Hartree): -417.939275
Enthalpy at 298.15 K (Hartree): -417.938331
Free energy at 298.15 K (Hartree): -417.9798
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1651.712874566
Atomization energy at 298.15 K (kcal/mol): -1661.7919241241
Atomization enthalpy at 298.15 K (kcal/mol): -1671.274840132
Atomization free energy at 298.15 K (kcal/mol): -1535.6124144041