Molecule SMILES: CCCN1CC1CC#C
Rotational constants A, B, C (GHz): 2.32745, 0.91476, 0.71134
Dipole moment mu (Debye): 1.1409
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1662.8437
Zero-point vibrational energy (Hartree): 0.191774
Internal energy at 0 K (Hartree): -367.150314
Internal energy at 298.15 K (Hartree): -367.139898
Enthalpy at 298.15 K (Hartree): -367.138954
Free energy at 298.15 K (Hartree): -367.18663
Heat capacity at 298.15 K (cal/mol K): 37.951
Atomization energy at 0 K (kcal/mol): -2063.706418552
Atomization energy at 298.15 K (kcal/mol): -2076.7234652481
Atomization enthalpy at 298.15 K (kcal/mol): -2089.171361281
Atomization free energy at 298.15 K (kcal/mol): -1917.131611314