Molecule SMILES: CC12OC1COC2C#C
Rotational constants A, B, C (GHz): 2.46168, 1.66283, 1.20173
Dipole moment mu (Debye): 2.5415
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1060.3052
Zero-point vibrational energy (Hartree): 0.133992
Internal energy at 0 K (Hartree): -421.774504
Internal energy at 298.15 K (Hartree): -421.766089
Enthalpy at 298.15 K (Hartree): -421.765145
Free energy at 298.15 K (Hartree): -421.807392
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1704.162586822
Atomization energy at 298.15 K (kcal/mol): -1713.9918877981
Atomization enthalpy at 298.15 K (kcal/mol): -1723.474803806
Atomization free energy at 298.15 K (kcal/mol): -1588.660142737