Molecule SMILES: CC1(NCC11CN1)C=O
Rotational constants A, B, C (GHz): 2.21238, 1.54196, 1.32776
Dipole moment mu (Debye): 1.4082
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1076.4262
Zero-point vibrational energy (Hartree): 0.158024
Internal energy at 0 K (Hartree): -419.162383
Internal energy at 298.15 K (Hartree): -419.153303
Enthalpy at 298.15 K (Hartree): -419.152359
Free energy at 298.15 K (Hartree): -419.196821
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1786.34242048
Atomization energy at 298.15 K (kcal/mol): -1797.53090595
Atomization enthalpy at 298.15 K (kcal/mol): -1808.199813968
Atomization free energy at 298.15 K (kcal/mol): -1658.081463407