Molecule SMILES: CC1(O)CC1C(O)C#C
Rotational constants A, B, C (GHz): 3.02268, 1.0015, 0.88553
Dipole moment mu (Debye): 1.5334
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1364.4996
Zero-point vibrational energy (Hartree): 0.155062
Internal energy at 0 K (Hartree): -422.967714
Internal energy at 298.15 K (Hartree): -422.957394
Enthalpy at 298.15 K (Hartree): -422.95645
Free energy at 298.15 K (Hartree): -423.00293
Heat capacity at 298.15 K (cal/mol K): 38.243
Atomization energy at 0 K (kcal/mol): -1825.0609807981
Atomization energy at 298.15 K (kcal/mol): -1835.4719826171
Atomization enthalpy at 298.15 K (kcal/mol): -1846.140890635
Atomization free energy at 298.15 K (kcal/mol): -1697.6484158931