Molecule SMILES: C#CC12COC1CCO2
Rotational constants A, B, C (GHz): 2.72133, 1.57229, 1.30181
Dipole moment mu (Debye): 0.8163
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1021.2692
Zero-point vibrational energy (Hartree): 0.135822
Internal energy at 0 K (Hartree): -421.775427
Internal energy at 298.15 K (Hartree): -421.767684
Enthalpy at 298.15 K (Hartree): -421.76674
Free energy at 298.15 K (Hartree): -421.807629
Heat capacity at 298.15 K (cal/mol K): 30.007
Atomization energy at 0 K (kcal/mol): -1704.7417776291
Atomization energy at 298.15 K (kcal/mol): -1714.992764653
Atomization enthalpy at 298.15 K (kcal/mol): -1724.4756806611
Atomization free energy at 298.15 K (kcal/mol): -1588.80886237