Molecule SMILES: OC(C=O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.4903, 1.16584, 0.90891
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1282.3949
Zero-point vibrational energy (Hartree): 0.133013
Internal energy at 0 K (Hartree): -421.783787
Internal energy at 298.15 K (Hartree): -421.774552
Enthalpy at 298.15 K (Hartree): -421.773608
Free energy at 298.15 K (Hartree): -421.818308
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1709.9877528691
Atomization energy at 298.15 K (kcal/mol): -1719.3024964651
Atomization enthalpy at 298.15 K (kcal/mol): -1728.7854124731
Atomization free energy at 298.15 K (kcal/mol): -1595.510030981