Molecule SMILES: OC(C=O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.25881, 1.38718, 1.15543
Dipole moment mu (Debye): 1.2747
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1107.2451
Zero-point vibrational energy (Hartree): 0.108441
Internal energy at 0 K (Hartree): -457.702094
Internal energy at 298.15 K (Hartree): -457.69304
Enthalpy at 298.15 K (Hartree): -457.692096
Free energy at 298.15 K (Hartree): -457.736333
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1522.3914272831
Atomization energy at 298.15 K (kcal/mol): -1530.042017011
Atomization enthalpy at 298.15 K (kcal/mol): -1538.338941009
Atomization free energy at 298.15 K (kcal/mol): -1420.851685957