Molecule SMILES: OC1CCC(O)C2NC12
Rotational constants A, B, C (GHz): 2.68948, 1.46195, 1.16895
Dipole moment mu (Debye): 2.1196
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1102.7416
Zero-point vibrational energy (Hartree): 0.173714
Internal energy at 0 K (Hartree): -440.272157
Internal energy at 298.15 K (Hartree): -440.264097
Enthalpy at 298.15 K (Hartree): -440.263153
Free energy at 298.15 K (Hartree): -440.30454
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1867.1549120271
Atomization energy at 298.15 K (kcal/mol): -1879.872009421
Atomization enthalpy at 298.15 K (kcal/mol): -1891.133913444
Atomization free energy at 298.15 K (kcal/mol): -1730.97102632