Molecule SMILES: N#CCCC1C2CCC12
Rotational constants A, B, C (GHz): 4.16371, 0.78199, 0.75677
Dipole moment mu (Debye): 4.4749
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1546.9046
Zero-point vibrational energy (Hartree): 0.172051
Internal energy at 0 K (Hartree): -366.000769
Internal energy at 298.15 K (Hartree): -365.992128
Enthalpy at 298.15 K (Hartree): -365.991183
Free energy at 298.15 K (Hartree): -366.03505
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1970.208205061
Atomization energy at 298.15 K (kcal/mol): -1982.561974744
Atomization enthalpy at 298.15 K (kcal/mol): -1993.823251258
Atomization free energy at 298.15 K (kcal/mol): -1835.72737878