Molecule SMILES: OC1CC1C1C2CCN12
Rotational constants A, B, C (GHz): 3.77012, 1.05003, 0.97622
Dipole moment mu (Debye): 2.2191
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1280.6317
Zero-point vibrational energy (Hartree): 0.171606
Internal energy at 0 K (Hartree): -403.072907
Internal energy at 298.15 K (Hartree): -403.06458
Enthalpy at 298.15 K (Hartree): -403.063636
Free energy at 298.15 K (Hartree): -403.106355
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1878.7995965401
Atomization energy at 298.15 K (kcal/mol): -1891.34977654
Atomization enthalpy at 298.15 K (kcal/mol): -1902.611680563
Atomization free energy at 298.15 K (kcal/mol): -1743.5400315901