Molecule SMILES: COC(C#CC)C1CO1
Rotational constants A, B, C (GHz): 1.96874, 1.08943, 0.73477
Dipole moment mu (Debye): 1.5233
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1568.9235
Zero-point vibrational energy (Hartree): 0.155676
Internal energy at 0 K (Hartree): -422.960253
Internal energy at 298.15 K (Hartree): -422.949655
Enthalpy at 298.15 K (Hartree): -422.948711
Free energy at 298.15 K (Hartree): -422.997903
Heat capacity at 298.15 K (cal/mol K): 35.694
Atomization energy at 0 K (kcal/mol): -1820.3791361491
Atomization energy at 298.15 K (kcal/mol): -1830.6156904661
Atomization enthalpy at 298.15 K (kcal/mol): -1841.284598484
Atomization free energy at 298.15 K (kcal/mol): -1694.49392815