Molecule SMILES: C1C2CCC3OCC3N12
Rotational constants A, B, C (GHz): 2.61077, 1.86643, 1.38186
Dipole moment mu (Debye): 0.7333
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 989.8104
Zero-point vibrational energy (Hartree): 0.174121
Internal energy at 0 K (Hartree): -403.106536
Internal energy at 298.15 K (Hartree): -403.099323
Enthalpy at 298.15 K (Hartree): -403.098378
Free energy at 298.15 K (Hartree): -403.138443
Heat capacity at 298.15 K (cal/mol K): 29.207
Atomization energy at 0 K (kcal/mol): -1899.9020967011
Atomization energy at 298.15 K (kcal/mol): -1913.1513217271
Atomization enthalpy at 298.15 K (kcal/mol): -1924.412598241
Atomization free energy at 298.15 K (kcal/mol): -1763.6755403821