Molecule SMILES: CC1C(O)C11NCC1=O
Rotational constants A, B, C (GHz): 2.5761, 1.2482, 1.19984
Dipole moment mu (Debye): 2.7936
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1150.7348
Zero-point vibrational energy (Hartree): 0.145799
Internal energy at 0 K (Hartree): -439.057706
Internal energy at 298.15 K (Hartree): -439.048437
Enthalpy at 298.15 K (Hartree): -439.047493
Free energy at 298.15 K (Hartree): -439.09187
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1732.927599382
Atomization energy at 298.15 K (kcal/mol): -1743.108932907
Atomization enthalpy at 298.15 K (kcal/mol): -1753.18484492
Atomization free energy at 298.15 K (kcal/mol): -1611.232268976