Molecule SMILES: OC1CCCN2CC2C1
Rotational constants A, B, C (GHz): 2.61597, 1.38895, 0.99353
Dipole moment mu (Debye): 1.1085
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1232.3934
Zero-point vibrational energy (Hartree): 0.196604
Internal energy at 0 K (Hartree): -404.330611
Internal energy at 298.15 K (Hartree): -404.322317
Enthalpy at 298.15 K (Hartree): -404.321373
Free energy at 298.15 K (Hartree): -404.362961
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -2040.168555962
Atomization energy at 298.15 K (kcal/mol): -2054.516549247
Atomization enthalpy at 298.15 K (kcal/mol): -2066.96444528
Atomization free energy at 298.15 K (kcal/mol): -1890.849024358