Molecule SMILES: CC1=CC2(CN2)CC1
Rotational constants A, B, C (GHz): 4.46251, 1.46699, 1.23196
Dipole moment mu (Debye): 1.6859
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1039.0212
Zero-point vibrational energy (Hartree): 0.166457
Internal energy at 0 K (Hartree): -327.924364
Internal energy at 298.15 K (Hartree): -327.916562
Enthalpy at 298.15 K (Hartree): -327.915618
Free energy at 298.15 K (Hartree): -327.956505
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1826.1114308641
Atomization energy at 298.15 K (kcal/mol): -1838.1025003451
Atomization enthalpy at 298.15 K (kcal/mol): -1848.772035872
Atomization free energy at 298.15 K (kcal/mol): -1699.4148537281