Molecule SMILES: CC1(CO)OC1CC#C
Rotational constants A, B, C (GHz): 4.24803, 0.79153, 0.73119
Dipole moment mu (Debye): 1.6674
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1562.516
Zero-point vibrational energy (Hartree): 0.155632
Internal energy at 0 K (Hartree): -422.971505
Internal energy at 298.15 K (Hartree): -422.961339
Enthalpy at 298.15 K (Hartree): -422.960395
Free energy at 298.15 K (Hartree): -423.007137
Heat capacity at 298.15 K (cal/mol K): 36.856
Atomization energy at 0 K (kcal/mol): -1827.439867417
Atomization energy at 298.15 K (kcal/mol): -1837.947505622
Atomization enthalpy at 298.15 K (kcal/mol): -1848.61641364
Atomization free energy at 298.15 K (kcal/mol): -1700.288346256