Molecule SMILES: CC12CN1CC1(CN1)C2
Rotational constants A, B, C (GHz): 3.50153, 1.28639, 1.17012
Dipole moment mu (Debye): 0.8571
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1150.5144
Zero-point vibrational energy (Hartree): 0.183992
Internal energy at 0 K (Hartree): -383.23411
Internal energy at 298.15 K (Hartree): -383.225938
Enthalpy at 298.15 K (Hartree): -383.224994
Free energy at 298.15 K (Hartree): -383.266359
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1967.684991372
Atomization energy at 298.15 K (kcal/mol): -1981.220988011
Atomization enthalpy at 298.15 K (kcal/mol): -1993.075888039
Atomization free energy at 298.15 K (kcal/mol): -1824.9354789981