Molecule SMILES: O=C(CC#C)CC1CO1
Rotational constants A, B, C (GHz): 3.056, 0.88662, 0.74131
Dipole moment mu (Debye): 3.0073
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1506.5012
Zero-point vibrational energy (Hartree): 0.132103
Internal energy at 0 K (Hartree): -421.782092
Internal energy at 298.15 K (Hartree): -421.772513
Enthalpy at 298.15 K (Hartree): -421.771569
Free energy at 298.15 K (Hartree): -421.818462
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1708.924125114
Atomization energy at 298.15 K (kcal/mol): -1718.023005614
Atomization enthalpy at 298.15 K (kcal/mol): -1727.505921622
Atomization free energy at 298.15 K (kcal/mol): -1595.606667367