Molecule SMILES: CN1CC1CCNC=O
Rotational constants A, B, C (GHz): 4.1462, 0.68566, 0.62744
Dipole moment mu (Debye): 3.901
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1787.0004
Zero-point vibrational energy (Hartree): 0.181833
Internal energy at 0 K (Hartree): -420.397959
Internal energy at 298.15 K (Hartree): -420.387811
Enthalpy at 298.15 K (Hartree): -420.386867
Free energy at 298.15 K (Hartree): -420.435103
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -1933.8258607501
Atomization energy at 298.15 K (kcal/mol): -1946.1212720961
Atomization enthalpy at 298.15 K (kcal/mol): -1957.976172124
Atomization free energy at 298.15 K (kcal/mol): -1793.8919812591