Molecule SMILES: OCC1CC1C#C
Rotational constants A, B, C (GHz): 3.54962, 2.20615, 1.5475
Dipole moment mu (Debye): 1.4799
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 804.497
Zero-point vibrational energy (Hartree): 0.123457
Internal energy at 0 K (Hartree): -308.462933
Internal energy at 298.15 K (Hartree): -308.455235
Enthalpy at 298.15 K (Hartree): -308.454291
Free energy at 298.15 K (Hartree): -308.494779
Heat capacity at 298.15 K (cal/mol K): 27.877
Atomization energy at 0 K (kcal/mol): -1453.020934842
Atomization energy at 298.15 K (kcal/mol): -1461.522426774
Atomization enthalpy at 298.15 K (kcal/mol): -1469.82060579
Atomization free energy at 298.15 K (kcal/mol): -1355.374886861