Molecule SMILES: CC1=C(COCC1)C#C
Rotational constants A, B, C (GHz): 2.54379, 1.41196, 0.94393
Dipole moment mu (Debye): 1.4315
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1243.5004
Zero-point vibrational energy (Hartree): 0.158593
Internal energy at 0 K (Hartree): -385.876111
Internal energy at 298.15 K (Hartree): -385.867164
Enthalpy at 298.15 K (Hartree): -385.86622
Free energy at 298.15 K (Hartree): -385.909495
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1904.255126634
Atomization energy at 298.15 K (kcal/mol): -1915.5283258191
Atomization enthalpy at 298.15 K (kcal/mol): -1926.197233837
Atomization free energy at 298.15 K (kcal/mol): -1775.948988913