Molecule SMILES: OC1CC11CNC(=O)O1
Rotational constants A, B, C (GHz): 3.97623, 1.12427, 1.01519
Dipole moment mu (Debye): 5.013
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1161.8878
Zero-point vibrational energy (Hartree): 0.124491
Internal energy at 0 K (Hartree): -475.048833
Internal energy at 298.15 K (Hartree): -475.040709
Enthalpy at 298.15 K (Hartree): -475.039765
Free energy at 298.15 K (Hartree): -475.082036
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1591.0264791761
Atomization energy at 298.15 K (kcal/mol): -1600.148577509
Atomization enthalpy at 298.15 K (kcal/mol): -1609.038497512
Atomization free energy at 298.15 K (kcal/mol): -1481.8430507211