Molecule SMILES: O=C1CCN1CC1CN1
Rotational constants A, B, C (GHz): 3.73618, 0.9469, 0.80271
Dipole moment mu (Debye): 2.9753
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1426.7592
Zero-point vibrational energy (Hartree): 0.16031
Internal energy at 0 K (Hartree): -419.1981
Internal energy at 298.15 K (Hartree): -419.189343
Enthalpy at 298.15 K (Hartree): -419.188399
Free energy at 298.15 K (Hartree): -419.232974
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1808.7551594331
Atomization energy at 298.15 K (kcal/mol): -1820.14633031
Atomization enthalpy at 298.15 K (kcal/mol): -1830.815238328
Atomization free energy at 298.15 K (kcal/mol): -1680.7677962841