Molecule SMILES: CC1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.71747, 1.44989, 1.26235
Dipole moment mu (Debye): 1.7364
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1022.5464
Zero-point vibrational energy (Hartree): 0.166781
Internal energy at 0 K (Hartree): -327.916375
Internal energy at 298.15 K (Hartree): -327.908828
Enthalpy at 298.15 K (Hartree): -327.907883
Free energy at 298.15 K (Hartree): -327.948115
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1821.0982614631
Atomization energy at 298.15 K (kcal/mol): -1833.2493457391
Atomization enthalpy at 298.15 K (kcal/mol): -1843.918253757
Atomization free energy at 298.15 K (kcal/mol): -1694.150053218