Molecule SMILES: CC1CN(C1)C(=O)OC
Rotational constants A, B, C (GHz): 4.06982, 0.89425, 0.79506
Dipole moment mu (Debye): 2.7105
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1505.0887
Zero-point vibrational energy (Hartree): 0.170165
Internal energy at 0 K (Hartree): -440.314895
Internal energy at 298.15 K (Hartree): -440.304959
Enthalpy at 298.15 K (Hartree): -440.304015
Free energy at 298.15 K (Hartree): -440.350795
Heat capacity at 298.15 K (cal/mol K): 34.364
Atomization energy at 0 K (kcal/mol): -1893.973391669
Atomization energy at 298.15 K (kcal/mol): -1905.513282179
Atomization enthalpy at 298.15 K (kcal/mol): -1916.775186202
Atomization free energy at 298.15 K (kcal/mol): -1759.996455115