Molecule SMILES: O=C1CC(CC#C)CO1
Rotational constants A, B, C (GHz): 4.26347, 0.92948, 0.86962
Dipole moment mu (Debye): 4.0234
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1327.405
Zero-point vibrational energy (Hartree): 0.135643
Internal energy at 0 K (Hartree): -421.841985
Internal energy at 298.15 K (Hartree): -421.833548
Enthalpy at 298.15 K (Hartree): -421.832604
Free energy at 298.15 K (Hartree): -421.875689
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1746.5075216511
Atomization energy at 298.15 K (kcal/mol): -1756.3230174291
Atomization enthalpy at 298.15 K (kcal/mol): -1765.805933437
Atomization free energy at 298.15 K (kcal/mol): -1631.5171249101