Molecule SMILES: C#CC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.65073, 2.04201, 1.4075
Dipole moment mu (Debye): 2.7393
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 884.3778
Zero-point vibrational energy (Hartree): 0.104628
Internal energy at 0 K (Hartree): -382.48282
Internal energy at 298.15 K (Hartree): -382.474887
Enthalpy at 298.15 K (Hartree): -382.473943
Free energy at 298.15 K (Hartree): -382.515687
Heat capacity at 298.15 K (cal/mol K): 27.835
Atomization energy at 0 K (kcal/mol): -1425.318922528
Atomization energy at 298.15 K (kcal/mol): -1432.7843971011
Atomization enthalpy at 298.15 K (kcal/mol): -1440.488952603
Atomization free energy at 298.15 K (kcal/mol): -1332.301380931