Molecule SMILES: CC1CN1CCCC#C
Rotational constants A, B, C (GHz): 5.47304, 0.57209, 0.54216
Dipole moment mu (Debye): 1.6948
Isotropic polarizability alpha (Bohr^3): 90.08
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 2057.2418
Zero-point vibrational energy (Hartree): 0.191707
Internal energy at 0 K (Hartree): -367.151242
Internal energy at 298.15 K (Hartree): -367.140732
Enthalpy at 298.15 K (Hartree): -367.139788
Free energy at 298.15 K (Hartree): -367.187763
Heat capacity at 298.15 K (cal/mol K): 38.013
Atomization energy at 0 K (kcal/mol): -2064.288746904
Atomization energy at 298.15 K (kcal/mol): -2077.2468077541
Atomization enthalpy at 298.15 K (kcal/mol): -2089.694703787
Atomization free energy at 298.15 K (kcal/mol): -1917.842579011