Molecule SMILES: CN1C2CN(CC12)C=O
Rotational constants A, B, C (GHz): 3.18035, 1.21487, 1.17364
Dipole moment mu (Debye): 3.0823
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1136.1155
Zero-point vibrational energy (Hartree): 0.160535
Internal energy at 0 K (Hartree): -419.207472
Internal energy at 298.15 K (Hartree): -419.199076
Enthalpy at 298.15 K (Hartree): -419.198131
Free energy at 298.15 K (Hartree): -419.240918
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1814.636173781
Atomization energy at 298.15 K (kcal/mol): -1826.253875407
Atomization enthalpy at 298.15 K (kcal/mol): -1836.922155916
Atomization free energy at 298.15 K (kcal/mol): -1685.75272778