Molecule SMILES: C1CC12CNCC(=O)O2
Rotational constants A, B, C (GHz): 2.75104, 1.5, 1.10113
Dipole moment mu (Debye): 3.7646
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1111.0128
Zero-point vibrational energy (Hartree): 0.149078
Internal energy at 0 K (Hartree): -439.098454
Internal energy at 298.15 K (Hartree): -439.090602
Enthalpy at 298.15 K (Hartree): -439.089658
Free energy at 298.15 K (Hartree): -439.131065
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1758.497336114
Atomization energy at 298.15 K (kcal/mol): -1769.567849892
Atomization enthalpy at 298.15 K (kcal/mol): -1779.643761905
Atomization free energy at 298.15 K (kcal/mol): -1635.827484231