Molecule SMILES: COC(=O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.81795, 1.13446, 0.94893
Dipole moment mu (Debye): 1.7956
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1283.5723
Zero-point vibrational energy (Hartree): 0.133645
Internal energy at 0 K (Hartree): -421.812748
Internal energy at 298.15 K (Hartree): -421.803327
Enthalpy at 298.15 K (Hartree): -421.802382
Free energy at 298.15 K (Hartree): -421.847691
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -1728.1610410181
Atomization energy at 298.15 K (kcal/mol): -1737.35906794
Atomization enthalpy at 298.15 K (kcal/mol): -1746.841356439
Atomization free energy at 298.15 K (kcal/mol): -1613.948127928