Molecule SMILES: OC1CCC2CN2CC1
Rotational constants A, B, C (GHz): 2.67839, 1.43663, 1.15158
Dipole moment mu (Debye): 0.9802
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1151.2557
Zero-point vibrational energy (Hartree): 0.196733
Internal energy at 0 K (Hartree): -404.331219
Internal energy at 298.15 K (Hartree): -404.322983
Enthalpy at 298.15 K (Hartree): -404.322039
Free energy at 298.15 K (Hartree): -404.363459
Heat capacity at 298.15 K (cal/mol K): 33.503
Atomization energy at 0 K (kcal/mol): -2040.550081434
Atomization energy at 298.15 K (kcal/mol): -2054.9344702411
Atomization enthalpy at 298.15 K (kcal/mol): -2067.382366274
Atomization free energy at 298.15 K (kcal/mol): -1891.16152384