Molecule SMILES: CC#CC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.61058, 0.97213, 0.93265
Dipole moment mu (Debye): 1.4241
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1316.3139
Zero-point vibrational energy (Hartree): 0.135199
Internal energy at 0 K (Hartree): -384.591584
Internal energy at 298.15 K (Hartree): -384.583497
Enthalpy at 298.15 K (Hartree): -384.582553
Free energy at 298.15 K (Hartree): -384.625823
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1726.0544933051
Atomization energy at 298.15 K (kcal/mol): -1736.0902447421
Atomization enthalpy at 298.15 K (kcal/mol): -1745.57316075
Atomization free energy at 298.15 K (kcal/mol): -1611.6558375511