Molecule SMILES: N#CCCC12CC1CC2
Rotational constants A, B, C (GHz): 5.00249, 0.75006, 0.71694
Dipole moment mu (Debye): 4.1425
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1592.5837
Zero-point vibrational energy (Hartree): 0.171592
Internal energy at 0 K (Hartree): -366.006054
Internal energy at 298.15 K (Hartree): -365.997268
Enthalpy at 298.15 K (Hartree): -365.996324
Free energy at 298.15 K (Hartree): -366.040322
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1973.524590126
Atomization energy at 298.15 K (kcal/mol): -1985.7873710041
Atomization enthalpy at 298.15 K (kcal/mol): -1997.049275027
Atomization free energy at 298.15 K (kcal/mol): -1839.035606228