Molecule SMILES: N#CCC1CC1CC#N
Rotational constants A, B, C (GHz): 5.74897, 0.65772, 0.63484
Dipole moment mu (Debye): 2.5263
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.3152
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1681.9363
Zero-point vibrational energy (Hartree): 0.135928
Internal energy at 0 K (Hartree): -380.88689
Internal energy at 298.15 K (Hartree): -380.877784
Enthalpy at 298.15 K (Hartree): -380.87684
Free energy at 298.15 K (Hartree): -380.92209
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1750.48655622
Atomization energy at 298.15 K (kcal/mol): -1759.8822484771
Atomization enthalpy at 298.15 K (kcal/mol): -1769.365164485
Atomization free energy at 298.15 K (kcal/mol): -1636.3307464491