Molecule SMILES: OC1CC2(CN2)CC=C1
Rotational constants A, B, C (GHz): 2.79422, 1.33521, 1.03496
Dipole moment mu (Debye): 0.5106
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1191.2187
Zero-point vibrational energy (Hartree): 0.172728
Internal energy at 0 K (Hartree): -403.134785
Internal energy at 298.15 K (Hartree): -403.126614
Enthalpy at 298.15 K (Hartree): -403.125669
Free energy at 298.15 K (Hartree): -403.167306
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1917.6285984421
Atomization energy at 298.15 K (kcal/mol): -1930.276669846
Atomization enthalpy at 298.15 K (kcal/mol): -1941.53794636
Atomization free energy at 298.15 K (kcal/mol): -1781.787332649