Molecule SMILES: CC#CC1OCC1C=O
Rotational constants A, B, C (GHz): 2.18209, 1.12643, 0.80076
Dipole moment mu (Debye): 1.2819
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1433.3842
Zero-point vibrational energy (Hartree): 0.133101
Internal energy at 0 K (Hartree): -421.783481
Internal energy at 298.15 K (Hartree): -421.773713
Enthalpy at 298.15 K (Hartree): -421.772768
Free energy at 298.15 K (Hartree): -421.821065
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1709.7957351151
Atomization energy at 298.15 K (kcal/mol): -1718.776016414
Atomization enthalpy at 298.15 K (kcal/mol): -1728.258304913
Atomization free energy at 298.15 K (kcal/mol): -1597.240073294