Molecule SMILES: C1CN1CCC#CCO
Rotational constants A, B, C (GHz): 6.63563, 0.46874, 0.45876
Dipole moment mu (Debye): 2.2255
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 2374.7244
Zero-point vibrational energy (Hartree): 0.169026
Internal energy at 0 K (Hartree): -403.074892
Internal energy at 298.15 K (Hartree): -403.064466
Enthalpy at 298.15 K (Hartree): -403.063522
Free energy at 298.15 K (Hartree): -403.113244
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1880.045201905
Atomization energy at 298.15 K (kcal/mol): -1891.2782405141
Atomization enthalpy at 298.15 K (kcal/mol): -1902.540144537
Atomization free energy at 298.15 K (kcal/mol): -1747.8629410911