Molecule SMILES: CC12OC3CC1NC23
Rotational constants A, B, C (GHz): 3.37302, 2.59154, 2.07547
Dipole moment mu (Debye): 1.3026
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 733.1595
Zero-point vibrational energy (Hartree): 0.144316
Internal energy at 0 K (Hartree): -363.815067
Internal energy at 298.15 K (Hartree): -363.808916
Enthalpy at 298.15 K (Hartree): -363.807972
Free energy at 298.15 K (Hartree): -363.844894
Heat capacity at 298.15 K (cal/mol K): 25.51
Atomization energy at 0 K (kcal/mol): -1621.1933468421
Atomization energy at 298.15 K (kcal/mol): -1632.442700685
Atomization enthalpy at 298.15 K (kcal/mol): -1641.926244202
Atomization free energy at 298.15 K (kcal/mol): -1506.15965198