Molecule SMILES: CCC1C(OC)C1C#C
Rotational constants A, B, C (GHz): 2.11505, 1.28814, 0.99375
Dipole moment mu (Debye): 1.0313
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1326.2049
Zero-point vibrational energy (Hartree): 0.179592
Internal energy at 0 K (Hartree): -387.035496
Internal energy at 298.15 K (Hartree): -387.025114
Enthalpy at 298.15 K (Hartree): -387.02417
Free energy at 298.15 K (Hartree): -387.070871
Heat capacity at 298.15 K (cal/mol K): 37.787
Atomization energy at 0 K (kcal/mol): -2003.9280286851
Atomization energy at 298.15 K (kcal/mol): -2016.077857943
Atomization enthalpy at 298.15 K (kcal/mol): -2027.932757971
Atomization free energy at 298.15 K (kcal/mol): -1863.5002996111