Molecule SMILES: CC12OC(=O)C1C2C#C
Rotational constants A, B, C (GHz): 2.09942, 1.77432, 1.17678
Dipole moment mu (Debye): 4.242
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1061.1292
Zero-point vibrational energy (Hartree): 0.110164
Internal energy at 0 K (Hartree): -420.593093
Internal energy at 298.15 K (Hartree): -420.584849
Enthalpy at 298.15 K (Hartree): -420.583905
Free energy at 298.15 K (Hartree): -420.625884
Heat capacity at 298.15 K (cal/mol K): 30.884
Atomization energy at 0 K (kcal/mol): -1590.6681715371
Atomization energy at 298.15 K (kcal/mol): -1598.8276710641
Atomization enthalpy at 298.15 K (kcal/mol): -1607.124595062
Atomization free energy at 298.15 K (kcal/mol): -1488.475820851