Molecule SMILES: O=C1CC2CC3C1CN23
Rotational constants A, B, C (GHz): 2.84849, 1.85027, 1.60813
Dipole moment mu (Debye): 1.5725
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 900.6624
Zero-point vibrational energy (Hartree): 0.150761
Internal energy at 0 K (Hartree): -401.925913
Internal energy at 298.15 K (Hartree): -401.919449
Enthalpy at 298.15 K (Hartree): -401.918504
Free energy at 298.15 K (Hartree): -401.956593
Heat capacity at 298.15 K (cal/mol K): 27.098
Atomization energy at 0 K (kcal/mol): -1786.902158508
Atomization energy at 298.15 K (kcal/mol): -1798.844282287
Atomization enthalpy at 298.15 K (kcal/mol): -1808.919566791
Atomization free energy at 298.15 K (kcal/mol): -1663.2766104181