Molecule SMILES: OC1CC2C3C1CCN23
Rotational constants A, B, C (GHz): 2.96573, 1.67965, 1.42741
Dipole moment mu (Debye): 2.0285
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 981.7041
Zero-point vibrational energy (Hartree): 0.174475
Internal energy at 0 K (Hartree): -403.138558
Internal energy at 298.15 K (Hartree): -403.131402
Enthalpy at 298.15 K (Hartree): -403.130457
Free energy at 298.15 K (Hartree): -403.169996
Heat capacity at 298.15 K (cal/mol K): 29.597
Atomization energy at 0 K (kcal/mol): -1919.9961898991
Atomization energy at 298.15 K (kcal/mol): -1933.281182938
Atomization enthalpy at 298.15 K (kcal/mol): -1944.542459452
Atomization free energy at 298.15 K (kcal/mol): -1783.4753318591