Molecule SMILES: CC1(CO)COC1C#C
Rotational constants A, B, C (GHz): 2.97298, 1.14173, 0.99525
Dipole moment mu (Debye): 2.3245
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1244.9719
Zero-point vibrational energy (Hartree): 0.1562
Internal energy at 0 K (Hartree): -422.963431
Internal energy at 298.15 K (Hartree): -422.953516
Enthalpy at 298.15 K (Hartree): -422.952572
Free energy at 298.15 K (Hartree): -422.998525
Heat capacity at 298.15 K (cal/mol K): 36.021
Atomization energy at 0 K (kcal/mol): -1822.3733597511
Atomization energy at 298.15 K (kcal/mol): -1833.038502715
Atomization enthalpy at 298.15 K (kcal/mol): -1843.707410733
Atomization free energy at 298.15 K (kcal/mol): -1694.884238748