Molecule SMILES: CCCC1OCC1C#C
Rotational constants A, B, C (GHz): 2.3954, 1.02302, 0.78199
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1526.2873
Zero-point vibrational energy (Hartree): 0.180579
Internal energy at 0 K (Hartree): -387.04409
Internal energy at 298.15 K (Hartree): -387.034068
Enthalpy at 298.15 K (Hartree): -387.033124
Free energy at 298.15 K (Hartree): -387.080041
Heat capacity at 298.15 K (cal/mol K): 36.159
Atomization energy at 0 K (kcal/mol): -2009.320841031
Atomization energy at 298.15 K (kcal/mol): -2021.696573529
Atomization enthalpy at 298.15 K (kcal/mol): -2033.551473557
Atomization free energy at 298.15 K (kcal/mol): -1869.254557141