Molecule SMILES: CC12C=CCC3C1CN23
Rotational constants A, B, C (GHz): 2.7522, 2.02084, 1.36774
Dipole moment mu (Debye): 1.5523
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 984.9776
Zero-point vibrational energy (Hartree): 0.173262
Internal energy at 0 K (Hartree): -365.950423
Internal energy at 298.15 K (Hartree): -365.943223
Enthalpy at 298.15 K (Hartree): -365.942279
Free energy at 298.15 K (Hartree): -365.98148
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1938.6156369471
Atomization energy at 298.15 K (kcal/mol): -1951.8736470991
Atomization enthalpy at 298.15 K (kcal/mol): -1963.135551122
Atomization free energy at 298.15 K (kcal/mol): -1802.11172165