Molecule SMILES: CCC1OC1(C)C#C
Rotational constants A, B, C (GHz): 4.28406, 1.19906, 1.07219
Dipole moment mu (Debye): 1.7745
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1167.0486
Zero-point vibrational energy (Hartree): 0.15023
Internal energy at 0 K (Hartree): -347.759745
Internal energy at 298.15 K (Hartree): -347.750461
Enthalpy at 298.15 K (Hartree): -347.749516
Free energy at 298.15 K (Hartree): -347.793607
Heat capacity at 298.15 K (cal/mol K): 33.624
Atomization energy at 0 K (kcal/mol): -1735.082465288
Atomization energy at 298.15 K (kcal/mol): -1745.255013687
Atomization enthalpy at 298.15 K (kcal/mol): -1755.3309257
Atomization free energy at 298.15 K (kcal/mol): -1616.203395274