Molecule SMILES: CC1CCC2=C1NC=C2
Rotational constants A, B, C (GHz): 2.82332, 1.5915, 1.07007
Dipole moment mu (Debye): 1.7243
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1148.0673
Zero-point vibrational energy (Hartree): 0.174326
Internal energy at 0 K (Hartree): -366.06399
Internal energy at 298.15 K (Hartree): -366.056089
Enthalpy at 298.15 K (Hartree): -366.055145
Free energy at 298.15 K (Hartree): -366.09619
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -2009.87995155
Atomization energy at 298.15 K (kcal/mol): -2022.6980778931
Atomization enthalpy at 298.15 K (kcal/mol): -2033.959981916
Atomization free energy at 298.15 K (kcal/mol): -1874.0932790401