Molecule SMILES: CC#CC1COC(=O)O1
Rotational constants A, B, C (GHz): 3.60675, 0.90022, 0.82921
Dipole moment mu (Debye): 5.4798
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1411.851
Zero-point vibrational energy (Hartree): 0.111958
Internal energy at 0 K (Hartree): -457.786553
Internal energy at 298.15 K (Hartree): -457.77782
Enthalpy at 298.15 K (Hartree): -457.776876
Free energy at 298.15 K (Hartree): -457.822674
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1575.3902099141
Atomization energy at 298.15 K (kcal/mol): -1583.2422300311
Atomization enthalpy at 298.15 K (kcal/mol): -1591.5391540291
Atomization free energy at 298.15 K (kcal/mol): -1475.031440526