Molecule SMILES: C#CC12CCCC1N2
Rotational constants A, B, C (GHz): 4.40216, 1.62288, 1.41943
Dipole moment mu (Debye): 2.2058
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 917.9339
Zero-point vibrational energy (Hartree): 0.143575
Internal energy at 0 K (Hartree): -326.684609
Internal energy at 298.15 K (Hartree): -326.677483
Enthalpy at 298.15 K (Hartree): -326.676539
Free energy at 298.15 K (Hartree): -326.715592
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1676.0056304831
Atomization energy at 298.15 K (kcal/mol): -1686.6437905601
Atomization enthalpy at 298.15 K (kcal/mol): -1696.127334077
Atomization free energy at 298.15 K (kcal/mol): -1561.9533596971