Molecule SMILES: CC1C2NCC(=O)C12O
Rotational constants A, B, C (GHz): 2.09316, 1.75177, 1.38142
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1029.007
Zero-point vibrational energy (Hartree): 0.14724
Internal energy at 0 K (Hartree): -439.081156
Internal energy at 298.15 K (Hartree): -439.072455
Enthalpy at 298.15 K (Hartree): -439.071511
Free energy at 298.15 K (Hartree): -439.114384
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1747.6426854321
Atomization energy at 298.15 K (kcal/mol): -1758.180444069
Atomization enthalpy at 298.15 K (kcal/mol): -1768.256356082
Atomization free energy at 298.15 K (kcal/mol): -1625.360006602