Molecule SMILES: OC12C(OC1=O)C2C#C
Rotational constants A, B, C (GHz): 2.3653, 1.56342, 1.28744
Dipole moment mu (Debye): 3.5883
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 998.5647
Zero-point vibrational energy (Hartree): 0.086522
Internal energy at 0 K (Hartree): -456.506754
Internal energy at 298.15 K (Hartree): -456.498779
Enthalpy at 298.15 K (Hartree): -456.497835
Free energy at 298.15 K (Hartree): -456.539283
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1400.1564391371
Atomization energy at 298.15 K (kcal/mol): -1406.707005588
Atomization enthalpy at 298.15 K (kcal/mol): -1413.817937576
Atomization free energy at 298.15 K (kcal/mol): -1310.914619193