Molecule SMILES: C#CC1OCCC=C1
Rotational constants A, B, C (GHz): 4.56884, 1.53944, 1.25551
Dipole moment mu (Debye): 1.5488
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 965.5758
Zero-point vibrational energy (Hartree): 0.130542
Internal energy at 0 K (Hartree): -346.567192
Internal energy at 298.15 K (Hartree): -346.559874
Enthalpy at 298.15 K (Hartree): -346.55893
Free energy at 298.15 K (Hartree): -346.598749
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1614.596344725
Atomization energy at 298.15 K (kcal/mol): -1624.22547033
Atomization enthalpy at 298.15 K (kcal/mol): -1633.116017842
Atomization free energy at 298.15 K (kcal/mol): -1507.641828238