Molecule SMILES: N#CCC1CC2CCC12
Rotational constants A, B, C (GHz): 4.15887, 0.94205, 0.87427
Dipole moment mu (Debye): 4.2456
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1363.8363
Zero-point vibrational energy (Hartree): 0.172351
Internal energy at 0 K (Hartree): -366.004126
Internal energy at 298.15 K (Hartree): -365.995781
Enthalpy at 298.15 K (Hartree): -365.994837
Free energy at 298.15 K (Hartree): -366.037925
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1972.314752774
Atomization energy at 298.15 K (kcal/mol): -1984.8542651211
Atomization enthalpy at 298.15 K (kcal/mol): -1996.116169144
Atomization free energy at 298.15 K (kcal/mol): -1837.531467155