Molecule SMILES: COCC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.13065, 1.44305, 1.1071
Dipole moment mu (Debye): 1.8952
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1194.5584
Zero-point vibrational energy (Hartree): 0.156407
Internal energy at 0 K (Hartree): -422.953479
Internal energy at 298.15 K (Hartree): -422.943699
Enthalpy at 298.15 K (Hartree): -422.942755
Free energy at 298.15 K (Hartree): -422.988816
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1816.1283901831
Atomization energy at 298.15 K (kcal/mol): -1826.878246862
Atomization enthalpy at 298.15 K (kcal/mol): -1837.54715488
Atomization free energy at 298.15 K (kcal/mol): -1688.791753867