Molecule SMILES: CN1CC2(CC2C#N)C1
Rotational constants A, B, C (GHz): 3.49355, 1.02975, 0.89588
Dipole moment mu (Debye): 4.59
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1339.2946
Zero-point vibrational energy (Hartree): 0.159075
Internal energy at 0 K (Hartree): -382.044061
Internal energy at 298.15 K (Hartree): -382.035293
Enthalpy at 298.15 K (Hartree): -382.034349
Free energy at 298.15 K (Hartree): -382.077717
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1848.770153345
Atomization energy at 298.15 K (kcal/mol): -1860.1550491321
Atomization enthalpy at 298.15 K (kcal/mol): -1870.82395715
Atomization free energy at 298.15 K (kcal/mol): -1720.274507906