Molecule SMILES: CN1CC11CNC(=O)C1
Rotational constants A, B, C (GHz): 3.52708, 1.11186, 1.03321
Dipole moment mu (Debye): 4.4481
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1223.7502
Zero-point vibrational energy (Hartree): 0.160023
Internal energy at 0 K (Hartree): -419.221793
Internal energy at 298.15 K (Hartree): -419.213301
Enthalpy at 298.15 K (Hartree): -419.212357
Free energy at 298.15 K (Hartree): -419.255149
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1823.62273017
Atomization energy at 298.15 K (kcal/mol): -1835.180190932
Atomization enthalpy at 298.15 K (kcal/mol): -1845.84909895
Atomization free energy at 298.15 K (kcal/mol): -1694.682808359