Molecule SMILES: N#CC1CCC=C1C#N
Rotational constants A, B, C (GHz): 2.08099, 1.60206, 1.02576
Dipole moment mu (Debye): 6.101
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1138.1687
Zero-point vibrational energy (Hartree): 0.114307
Internal energy at 0 K (Hartree): -379.715741
Internal energy at 298.15 K (Hartree): -379.707796
Enthalpy at 298.15 K (Hartree): -379.706852
Free energy at 298.15 K (Hartree): -379.748837
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1643.431638293
Atomization energy at 298.15 K (kcal/mol): -1651.778763011
Atomization enthalpy at 298.15 K (kcal/mol): -1660.075687009
Atomization free energy at 298.15 K (kcal/mol): -1541.326511358