Molecule SMILES: OC1CCC2=C1C=CN2
Rotational constants A, B, C (GHz): 2.96356, 1.55528, 1.11819
Dipole moment mu (Debye): 3.5271
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1083.6026
Zero-point vibrational energy (Hartree): 0.15095
Internal energy at 0 K (Hartree): -401.98973
Internal energy at 298.15 K (Hartree): -401.98208
Enthalpy at 298.15 K (Hartree): -401.981135
Free energy at 298.15 K (Hartree): -402.021861
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1826.9479003611
Atomization energy at 298.15 K (kcal/mol): -1838.145798466
Atomization enthalpy at 298.15 K (kcal/mol): -1848.22108297
Atomization free energy at 298.15 K (kcal/mol): -1704.23286783