Molecule SMILES: CC1CCOC(=O)CN1
Rotational constants A, B, C (GHz): 2.94032, 1.23252, 0.95921
Dipole moment mu (Debye): 4.1938
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1257.1724
Zero-point vibrational energy (Hartree): 0.172431
Internal energy at 0 K (Hartree): -440.317694
Internal energy at 298.15 K (Hartree): -440.309071
Enthalpy at 298.15 K (Hartree): -440.308127
Free energy at 298.15 K (Hartree): -440.350953
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1895.7297893601
Atomization energy at 298.15 K (kcal/mol): -1908.0935991871
Atomization enthalpy at 298.15 K (kcal/mol): -1919.3555032101
Atomization free energy at 298.15 K (kcal/mol): -1760.095601537