Molecule SMILES: O=CN1CCC2(CN2)C1
Rotational constants A, B, C (GHz): 4.38258, 0.99744, 0.90035
Dipole moment mu (Debye): 3.7661
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1303.059
Zero-point vibrational energy (Hartree): 0.161311
Internal energy at 0 K (Hartree): -419.214832
Internal energy at 298.15 K (Hartree): -419.206523
Enthalpy at 298.15 K (Hartree): -419.205579
Free energy at 298.15 K (Hartree): -419.248576
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1819.254640021
Atomization energy at 298.15 K (kcal/mol): -1830.9269349301
Atomization enthalpy at 298.15 K (kcal/mol): -1841.595842948
Atomization free energy at 298.15 K (kcal/mol): -1690.558191702