Molecule SMILES: CC1CCC2=C1C=CN2
Rotational constants A, B, C (GHz): 2.86985, 1.55951, 1.06191
Dipole moment mu (Debye): 1.7774
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1153.9058
Zero-point vibrational energy (Hartree): 0.174297
Internal energy at 0 K (Hartree): -366.064078
Internal energy at 298.15 K (Hartree): -366.056175
Enthalpy at 298.15 K (Hartree): -366.055231
Free energy at 298.15 K (Hartree): -366.09628
Heat capacity at 298.15 K (cal/mol K): 31.446
Atomization energy at 0 K (kcal/mol): -2009.9351723421
Atomization energy at 298.15 K (kcal/mol): -2022.7520436671
Atomization enthalpy at 298.15 K (kcal/mol): -2034.01394769
Atomization free energy at 298.15 K (kcal/mol): -1874.1497548501