Molecule SMILES: CC1NCC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.18943, 1.4041, 1.08229
Dipole moment mu (Debye): 3.7622
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1119.074
Zero-point vibrational energy (Hartree): 0.147932
Internal energy at 0 K (Hartree): -439.080196
Internal energy at 298.15 K (Hartree): -439.07209
Enthalpy at 298.15 K (Hartree): -439.071146
Free energy at 298.15 K (Hartree): -439.112941
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1747.040276792
Atomization energy at 298.15 K (kcal/mol): -1757.951403284
Atomization enthalpy at 298.15 K (kcal/mol): -1768.027315297
Atomization free energy at 298.15 K (kcal/mol): -1624.454511115