Molecule SMILES: CC1CNC(C)C(=O)O1
Rotational constants A, B, C (GHz): 2.44644, 1.44339, 1.04676
Dipole moment mu (Debye): 3.8558
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1206.0681
Zero-point vibrational energy (Hartree): 0.171605
Internal energy at 0 K (Hartree): -440.324101
Internal energy at 298.15 K (Hartree): -440.315081
Enthalpy at 298.15 K (Hartree): -440.314137
Free energy at 298.15 K (Hartree): -440.357976
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1899.750239523
Atomization energy at 298.15 K (kcal/mol): -1911.8649282771
Atomization enthalpy at 298.15 K (kcal/mol): -1923.1268323
Atomization free energy at 298.15 K (kcal/mol): -1764.5025972441