Molecule SMILES: CC(C#C)C1COC1=O
Rotational constants A, B, C (GHz): 2.4634, 1.35454, 0.91474
Dipole moment mu (Debye): 4.1171
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1240.351
Zero-point vibrational energy (Hartree): 0.13414
Internal energy at 0 K (Hartree): -421.817159
Internal energy at 298.15 K (Hartree): -421.808118
Enthalpy at 298.15 K (Hartree): -421.807173
Free energy at 298.15 K (Hartree): -421.851428
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1730.9289832171
Atomization energy at 298.15 K (kcal/mol): -1740.3654635591
Atomization enthalpy at 298.15 K (kcal/mol): -1749.847752058
Atomization free energy at 298.15 K (kcal/mol): -1616.2931290611