Molecule SMILES: C#CC1C2C3COC1C23
Rotational constants A, B, C (GHz): 3.00375, 1.65416, 1.46617
Dipole moment mu (Debye): 1.8359
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 946.8165
Zero-point vibrational energy (Hartree): 0.137086
Internal energy at 0 K (Hartree): -384.623272
Internal energy at 298.15 K (Hartree): -384.616214
Enthalpy at 298.15 K (Hartree): -384.615269
Free energy at 298.15 K (Hartree): -384.654588
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1745.938998497
Atomization energy at 298.15 K (kcal/mol): -1756.6204566951
Atomization enthalpy at 298.15 K (kcal/mol): -1766.102745194
Atomization free energy at 298.15 K (kcal/mol): -1629.7061339361