Molecule SMILES: OCC(O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.26732, 1.20139, 1.0281
Dipole moment mu (Debye): 2.4607
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1261.0469
Zero-point vibrational energy (Hartree): 0.156951
Internal energy at 0 K (Hartree): -422.97218
Internal energy at 298.15 K (Hartree): -422.962454
Enthalpy at 298.15 K (Hartree): -422.96151
Free energy at 298.15 K (Hartree): -423.006679
Heat capacity at 298.15 K (cal/mol K): 36.624
Atomization energy at 0 K (kcal/mol): -1827.863435992
Atomization energy at 298.15 K (kcal/mol): -1838.647178157
Atomization enthalpy at 298.15 K (kcal/mol): -1849.316086175
Atomization free energy at 298.15 K (kcal/mol): -1700.000947134