Molecule SMILES: C#CC1OC2C3OC1C23
Rotational constants A, B, C (GHz): 3.95317, 1.49294, 1.32634
Dipole moment mu (Debye): 2.2926
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 951.9217
Zero-point vibrational energy (Hartree): 0.11228
Internal energy at 0 K (Hartree): -420.527327
Internal energy at 298.15 K (Hartree): -420.520515
Enthalpy at 298.15 K (Hartree): -420.519571
Free energy at 298.15 K (Hartree): -420.558543
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1549.3994146431
Atomization energy at 298.15 K (kcal/mol): -1558.457507058
Atomization enthalpy at 298.15 K (kcal/mol): -1566.754431056
Atomization free energy at 298.15 K (kcal/mol): -1446.218737282