Molecule SMILES: OC1CNC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.2972, 1.87089, 1.14232
Dipole moment mu (Debye): 5.09
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1031.5157
Zero-point vibrational energy (Hartree): 0.12457
Internal energy at 0 K (Hartree): -475.032946
Internal energy at 298.15 K (Hartree): -475.02473
Enthalpy at 298.15 K (Hartree): -475.023786
Free energy at 298.15 K (Hartree): -475.065898
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1581.057243693
Atomization energy at 298.15 K (kcal/mol): -1590.121611198
Atomization enthalpy at 298.15 K (kcal/mol): -1599.011531201
Atomization free energy at 298.15 K (kcal/mol): -1471.716310479