Molecule SMILES: O=CC(OC1CC1)C#C
Rotational constants A, B, C (GHz): 2.5174, 1.04835, 0.82083
Dipole moment mu (Debye): 2.6948
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1404.2327
Zero-point vibrational energy (Hartree): 0.131738
Internal energy at 0 K (Hartree): -421.761699
Internal energy at 298.15 K (Hartree): -421.752105
Enthalpy at 298.15 K (Hartree): -421.751161
Free energy at 298.15 K (Hartree): -421.797517
Heat capacity at 298.15 K (cal/mol K): 33.776
Atomization energy at 0 K (kcal/mol): -1696.1273340771
Atomization energy at 298.15 K (kcal/mol): -1705.216801942
Atomization enthalpy at 298.15 K (kcal/mol): -1714.69971795
Atomization free energy at 298.15 K (kcal/mol): -1582.463491362