Molecule SMILES: C1C2CCC3NC3C1O2
Rotational constants A, B, C (GHz): 2.4865, 1.98996, 1.51179
Dipole moment mu (Debye): 1.4556
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 954.5455
Zero-point vibrational energy (Hartree): 0.175178
Internal energy at 0 K (Hartree): -403.11299
Internal energy at 298.15 K (Hartree): -403.106089
Enthalpy at 298.15 K (Hartree): -403.105145
Free energy at 298.15 K (Hartree): -403.143919
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1903.9520397871
Atomization energy at 298.15 K (kcal/mol): -1917.3970476211
Atomization enthalpy at 298.15 K (kcal/mol): -1928.658951644
Atomization free energy at 298.15 K (kcal/mol): -1767.111779666