Molecule SMILES: CC#CCC1OC1C
Rotational constants A, B, C (GHz): 6.80971, 0.80262, 0.76279
Dipole moment mu (Debye): 1.6163
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1532.8126
Zero-point vibrational energy (Hartree): 0.150935
Internal energy at 0 K (Hartree): -347.76536
Internal energy at 298.15 K (Hartree): -347.755727
Enthalpy at 298.15 K (Hartree): -347.754782
Free energy at 298.15 K (Hartree): -347.80182
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1738.605928323
Atomization energy at 298.15 K (kcal/mol): -1748.559476081
Atomization enthalpy at 298.15 K (kcal/mol): -1758.635388094
Atomization free energy at 298.15 K (kcal/mol): -1621.3571266911