Molecule SMILES: O=C1C2CC(C2)C2CN12
Rotational constants A, B, C (GHz): 2.49654, 2.12389, 1.48855
Dipole moment mu (Debye): 4.0849
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 919.4254
Zero-point vibrational energy (Hartree): 0.150956
Internal energy at 0 K (Hartree): -401.939956
Internal energy at 298.15 K (Hartree): -401.933322
Enthalpy at 298.15 K (Hartree): -401.932377
Free energy at 298.15 K (Hartree): -401.970728
Heat capacity at 298.15 K (cal/mol K): 27.527
Atomization energy at 0 K (kcal/mol): -1795.7142673951
Atomization energy at 298.15 K (kcal/mol): -1807.549714644
Atomization enthalpy at 298.15 K (kcal/mol): -1817.624999148
Atomization free energy at 298.15 K (kcal/mol): -1672.1464501331