Molecule SMILES: CCC1OC1CCC#C
Rotational constants A, B, C (GHz): 3.97843, 0.65021, 0.60643
Dipole moment mu (Debye): 1.7392
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1892.5889
Zero-point vibrational energy (Hartree): 0.179688
Internal energy at 0 K (Hartree): -387.04476
Internal energy at 298.15 K (Hartree): -387.034356
Enthalpy at 298.15 K (Hartree): -387.033412
Free energy at 298.15 K (Hartree): -387.081377
Heat capacity at 298.15 K (cal/mol K): 37.261
Atomization energy at 0 K (kcal/mol): -2009.741272061
Atomization energy at 298.15 K (kcal/mol): -2021.877296121
Atomization enthalpy at 298.15 K (kcal/mol): -2033.732196149
Atomization free energy at 298.15 K (kcal/mol): -1870.092909165