Molecule SMILES: CC#CC1CC(=O)CO1
Rotational constants A, B, C (GHz): 2.96827, 0.9489, 0.87394
Dipole moment mu (Debye): 2.2783
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1404.1617
Zero-point vibrational energy (Hartree): 0.134258
Internal energy at 0 K (Hartree): -421.821403
Internal energy at 298.15 K (Hartree): -421.812263
Enthalpy at 298.15 K (Hartree): -421.811318
Free energy at 298.15 K (Hartree): -421.857134
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1733.592131413
Atomization energy at 298.15 K (kcal/mol): -1742.9664883641
Atomization enthalpy at 298.15 K (kcal/mol): -1752.4487768631
Atomization free energy at 298.15 K (kcal/mol): -1619.873695415