Molecule SMILES: O=CCN1CC1C1CN1
Rotational constants A, B, C (GHz): 4.00615, 0.76859, 0.69502
Dipole moment mu (Debye): 2.555
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1604.7176
Zero-point vibrational energy (Hartree): 0.157912
Internal energy at 0 K (Hartree): -419.143585
Internal energy at 298.15 K (Hartree): -419.134387
Enthalpy at 298.15 K (Hartree): -419.133443
Free energy at 298.15 K (Hartree): -419.179075
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1774.546506298
Atomization energy at 298.15 K (kcal/mol): -1785.6609457061
Atomization enthalpy at 298.15 K (kcal/mol): -1796.329853724
Atomization free energy at 298.15 K (kcal/mol): -1646.9456886931