Molecule SMILES: O=C1CCCC2CN12
Rotational constants A, B, C (GHz): 2.83201, 2.58585, 1.54071
Dipole moment mu (Debye): 3.7225
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 835.9943
Zero-point vibrational energy (Hartree): 0.144611
Internal energy at 0 K (Hartree): -363.8797
Internal energy at 298.15 K (Hartree): -363.872897
Enthalpy at 298.15 K (Hartree): -363.871953
Free energy at 298.15 K (Hartree): -363.910771
Heat capacity at 298.15 K (cal/mol K): 26.331
Atomization energy at 0 K (kcal/mol): -1661.7511360391
Atomization energy at 298.15 K (kcal/mol): -1672.5913540141
Atomization enthalpy at 298.15 K (kcal/mol): -1682.074897531
Atomization free energy at 298.15 K (kcal/mol): -1547.498062373