Molecule SMILES: C#CC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.80941, 1.7195, 1.47149
Dipole moment mu (Debye): 1.9325
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 850.0053
Zero-point vibrational energy (Hartree): 0.106456
Internal energy at 0 K (Hartree): -345.354598
Internal energy at 298.15 K (Hartree): -345.347915
Enthalpy at 298.15 K (Hartree): -345.346971
Free energy at 298.15 K (Hartree): -345.38516
Heat capacity at 298.15 K (cal/mol K): 26.208
Atomization energy at 0 K (kcal/mol): -1481.534316293
Atomization energy at 298.15 K (kcal/mol): -1489.784804625
Atomization enthalpy at 298.15 K (kcal/mol): -1497.489360127
Atomization free energy at 298.15 K (kcal/mol): -1387.326390123