Molecule SMILES: O=C1CC2CCC2CN1
Rotational constants A, B, C (GHz): 2.71786, 1.52386, 1.2767
Dipole moment mu (Debye): 3.8311
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1066.3235
Zero-point vibrational energy (Hartree): 0.174234
Internal energy at 0 K (Hartree): -403.190184
Internal energy at 298.15 K (Hartree): -403.182359
Enthalpy at 298.15 K (Hartree): -403.181415
Free energy at 298.15 K (Hartree): -403.222954
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1952.3919695331
Atomization energy at 298.15 K (kcal/mol): -1965.2571590511
Atomization enthalpy at 298.15 K (kcal/mol): -1976.519063074
Atomization free energy at 298.15 K (kcal/mol): -1816.706953481