Molecule SMILES: CC1C(CO)OC1C#C
Rotational constants A, B, C (GHz): 2.20307, 1.2702, 1.08853
Dipole moment mu (Debye): 2.635
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1222.7074
Zero-point vibrational energy (Hartree): 0.157289
Internal energy at 0 K (Hartree): -422.967634
Internal energy at 298.15 K (Hartree): -422.958055
Enthalpy at 298.15 K (Hartree): -422.957111
Free energy at 298.15 K (Hartree): -423.002376
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -1825.010780078
Atomization energy at 298.15 K (kcal/mol): -1835.8867660661
Atomization enthalpy at 298.15 K (kcal/mol): -1846.5556740841
Atomization free energy at 298.15 K (kcal/mol): -1697.3007759071