Molecule SMILES: O=C1CCC(N1)C1CN1
Rotational constants A, B, C (GHz): 3.34381, 1.13331, 0.95563
Dipole moment mu (Debye): 3.0444
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1253.297
Zero-point vibrational energy (Hartree): 0.161982
Internal energy at 0 K (Hartree): -419.227687
Internal energy at 298.15 K (Hartree): -419.219547
Enthalpy at 298.15 K (Hartree): -419.218603
Free energy at 298.15 K (Hartree): -419.260968
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1827.321268216
Atomization energy at 298.15 K (kcal/mol): -1839.099612146
Atomization enthalpy at 298.15 K (kcal/mol): -1849.768520164
Atomization free energy at 298.15 K (kcal/mol): -1698.33428323