Molecule SMILES: COC1(CCOC1)C#C
Rotational constants A, B, C (GHz): 2.4179, 1.41644, 1.1727
Dipole moment mu (Debye): 1.503
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1142.5519
Zero-point vibrational energy (Hartree): 0.157396
Internal energy at 0 K (Hartree): -422.97915
Internal energy at 298.15 K (Hartree): -422.969698
Enthalpy at 298.15 K (Hartree): -422.968754
Free energy at 298.15 K (Hartree): -423.013859
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1832.2371737221
Atomization energy at 298.15 K (kcal/mol): -1843.1928533531
Atomization enthalpy at 298.15 K (kcal/mol): -1853.861761371
Atomization free energy at 298.15 K (kcal/mol): -1704.5064617541