Molecule SMILES: CC1CCC2=C1N=CN2
Rotational constants A, B, C (GHz): 2.86412, 1.61928, 1.08978
Dipole moment mu (Debye): 3.425
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1116.2938
Zero-point vibrational energy (Hartree): 0.163037
Internal energy at 0 K (Hartree): -382.12252
Internal energy at 298.15 K (Hartree): -382.114824
Enthalpy at 298.15 K (Hartree): -382.11388
Free energy at 298.15 K (Hartree): -382.154656
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1898.0038819761
Atomization energy at 298.15 K (kcal/mol): -1910.0614674111
Atomization enthalpy at 298.15 K (kcal/mol): -1920.730375429
Atomization free energy at 298.15 K (kcal/mol): -1768.5544228571