Molecule SMILES: O=CN1CC1C1CC1
Rotational constants A, B, C (GHz): 4.40125, 1.26371, 1.10371
Dipole moment mu (Debye): 3.7021
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1090.5774
Zero-point vibrational energy (Hartree): 0.141927
Internal energy at 0 K (Hartree): -363.840105
Internal energy at 298.15 K (Hartree): -363.83227
Enthalpy at 298.15 K (Hartree): -363.831326
Free energy at 298.15 K (Hartree): -363.872932
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1636.904917184
Atomization energy at 298.15 K (kcal/mol): -1647.097545871
Atomization enthalpy at 298.15 K (kcal/mol): -1656.581089388
Atomization free energy at 298.15 K (kcal/mol): -1523.753749322