Molecule SMILES: N#CCCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.52232, 0.72179, 0.71028
Dipole moment mu (Debye): 4.2181
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.3047
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1611.9602
Zero-point vibrational energy (Hartree): 0.172559
Internal energy at 0 K (Hartree): -365.978329
Internal energy at 298.15 K (Hartree): -365.970053
Enthalpy at 298.15 K (Hartree): -365.969109
Free energy at 298.15 K (Hartree): -366.012214
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1956.126903101
Atomization energy at 298.15 K (kcal/mol): -1968.7097135691
Atomization enthalpy at 298.15 K (kcal/mol): -1979.971617592
Atomization free energy at 298.15 K (kcal/mol): -1821.397583256