Molecule SMILES: OC1C2(CC2)CN2CC12
Rotational constants A, B, C (GHz): 2.55037, 1.73691, 1.29975
Dipole moment mu (Debye): 1.2459
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1035.1959
Zero-point vibrational energy (Hartree): 0.172289
Internal energy at 0 K (Hartree): -403.108965
Internal energy at 298.15 K (Hartree): -403.100945
Enthalpy at 298.15 K (Hartree): -403.100001
Free energy at 298.15 K (Hartree): -403.141185
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1901.4263160621
Atomization energy at 298.15 K (kcal/mol): -1914.1691413251
Atomization enthalpy at 298.15 K (kcal/mol): -1925.431045348
Atomization free energy at 298.15 K (kcal/mol): -1765.39617006