Molecule SMILES: CC1CNC(CO1)C=O
Rotational constants A, B, C (GHz): 3.97637, 1.00538, 0.87218
Dipole moment mu (Debye): 1.6507
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1351.3412
Zero-point vibrational energy (Hartree): 0.171069
Internal energy at 0 K (Hartree): -440.291494
Internal energy at 298.15 K (Hartree): -440.28261
Enthalpy at 298.15 K (Hartree): -440.281665
Free energy at 298.15 K (Hartree): -440.325127
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -1879.28905356
Atomization energy at 298.15 K (kcal/mol): -1891.489083538
Atomization enthalpy at 298.15 K (kcal/mol): -1902.750360052
Atomization free energy at 298.15 K (kcal/mol): -1743.889554103