Molecule SMILES: CC1C2CN2C1CC#N
Rotational constants A, B, C (GHz): 3.04309, 1.14989, 0.9581
Dipole moment mu (Debye): 5.464
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1259.509
Zero-point vibrational energy (Hartree): 0.159824
Internal energy at 0 K (Hartree): -382.038484
Internal energy at 298.15 K (Hartree): -382.02986
Enthalpy at 298.15 K (Hartree): -382.028916
Free energy at 298.15 K (Hartree): -382.072144
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1845.270535652
Atomization energy at 298.15 K (kcal/mol): -1856.745792735
Atomization enthalpy at 298.15 K (kcal/mol): -1867.414700753
Atomization free energy at 298.15 K (kcal/mol): -1716.777400249