Molecule SMILES: CC1CNC(=O)OC1C
Rotational constants A, B, C (GHz): 2.32106, 1.52545, 1.14028
Dipole moment mu (Debye): 5.1276
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1151.4701
Zero-point vibrational energy (Hartree): 0.171982
Internal energy at 0 K (Hartree): -440.34802
Internal energy at 298.15 K (Hartree): -440.338968
Enthalpy at 298.15 K (Hartree): -440.338024
Free energy at 298.15 K (Hartree): -440.381764
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1914.7596272941
Atomization energy at 298.15 K (kcal/mol): -1926.8542357601
Atomization enthalpy at 298.15 K (kcal/mol): -1938.1161397831
Atomization free energy at 298.15 K (kcal/mol): -1779.429781336