Molecule SMILES: CC1C2N1CC=C2C#N
Rotational constants A, B, C (GHz): 2.98745, 1.24638, 0.94356
Dipole moment mu (Debye): 3.6452
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1231.6568
Zero-point vibrational energy (Hartree): 0.136838
Internal energy at 0 K (Hartree): -380.874542
Internal energy at 298.15 K (Hartree): -380.866582
Enthalpy at 298.15 K (Hartree): -380.865638
Free energy at 298.15 K (Hartree): -380.907051
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1742.7380750881
Atomization energy at 298.15 K (kcal/mol): -1752.8528926591
Atomization enthalpy at 298.15 K (kcal/mol): -1762.335808667
Atomization free energy at 298.15 K (kcal/mol): -1626.8936385981