Molecule SMILES: CC1C2N3CC1C23C#N
Rotational constants A, B, C (GHz): 3.99045, 1.22306, 1.13931
Dipole moment mu (Debye): 4.9369
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1110.019
Zero-point vibrational energy (Hartree): 0.137202
Internal energy at 0 K (Hartree): -380.819506
Internal energy at 298.15 K (Hartree): -380.811941
Enthalpy at 298.15 K (Hartree): -380.810997
Free energy at 298.15 K (Hartree): -380.851508
Heat capacity at 298.15 K (cal/mol K): 29.192
Atomization energy at 0 K (kcal/mol): -1708.202489764
Atomization energy at 298.15 K (kcal/mol): -1718.5651733901
Atomization enthalpy at 298.15 K (kcal/mol): -1728.048089398
Atomization free energy at 298.15 K (kcal/mol): -1592.0399062111