Molecule SMILES: N#CC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 2.54594, 1.58422, 1.14934
Dipole moment mu (Debye): 5.2069
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.3008
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1051.7548
Zero-point vibrational energy (Hartree): 0.113426
Internal energy at 0 K (Hartree): -379.663067
Internal energy at 298.15 K (Hartree): -379.655336
Enthalpy at 298.15 K (Hartree): -379.654392
Free energy at 298.15 K (Hartree): -379.695365
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1610.378229227
Atomization energy at 298.15 K (kcal/mol): -1618.859640871
Atomization enthalpy at 298.15 K (kcal/mol): -1627.156564869
Atomization free energy at 298.15 K (kcal/mol): -1507.77235011