Molecule SMILES: CC(=O)N1CC(C1)OC
Rotational constants A, B, C (GHz): 4.21968, 0.84329, 0.75023
Dipole moment mu (Debye): 3.6385
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1550.8709
Zero-point vibrational energy (Hartree): 0.168857
Internal energy at 0 K (Hartree): -440.291867
Internal energy at 298.15 K (Hartree): -440.281686
Enthalpy at 298.15 K (Hartree): -440.280742
Free energy at 298.15 K (Hartree): -440.328487
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -1879.5231144171
Atomization energy at 298.15 K (kcal/mol): -1890.909265222
Atomization enthalpy at 298.15 K (kcal/mol): -1902.171169245
Atomization free energy at 298.15 K (kcal/mol): -1745.997984343