Molecule SMILES: OC1CNC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.11669, 1.89199, 1.23779
Dipole moment mu (Debye): 3.5956
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1026.7605
Zero-point vibrational energy (Hartree): 0.137438
Internal energy at 0 K (Hartree): -455.15171
Internal energy at 298.15 K (Hartree): -455.14348
Enthalpy at 298.15 K (Hartree): -455.142536
Free energy at 298.15 K (Hartree): -455.184793
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1643.311784074
Atomization energy at 298.15 K (kcal/mol): -1653.2559191971
Atomization enthalpy at 298.15 K (kcal/mol): -1662.738835205
Atomization free energy at 298.15 K (kcal/mol): -1527.315490406