Molecule SMILES: CC#CC1=CCOC1=O
Rotational constants A, B, C (GHz): 3.87423, 0.93956, 0.7634
Dipole moment mu (Debye): 4.4752
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1449.2846
Zero-point vibrational energy (Hartree): 0.111854
Internal energy at 0 K (Hartree): -420.657447
Internal energy at 298.15 K (Hartree): -420.648822
Enthalpy at 298.15 K (Hartree): -420.647877
Free energy at 298.15 K (Hartree): -420.692971
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1631.0508857231
Atomization energy at 298.15 K (kcal/mol): -1638.9713043211
Atomization enthalpy at 298.15 K (kcal/mol): -1647.26760081
Atomization free energy at 298.15 K (kcal/mol): -1530.5735171341