Molecule SMILES: OC1CC2(C1)OC2C#C
Rotational constants A, B, C (GHz): 2.92672, 1.16895, 0.97724
Dipole moment mu (Debye): 2.0211
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1226.1423
Zero-point vibrational energy (Hartree): 0.133108
Internal energy at 0 K (Hartree): -421.7521
Internal energy at 298.15 K (Hartree): -421.743355
Enthalpy at 298.15 K (Hartree): -421.742411
Free energy at 298.15 K (Hartree): -421.785863
Heat capacity at 298.15 K (cal/mol K): 33.081
Atomization energy at 0 K (kcal/mol): -1690.103875186
Atomization energy at 298.15 K (kcal/mol): -1699.7260981921
Atomization enthalpy at 298.15 K (kcal/mol): -1709.2090142
Atomization free energy at 298.15 K (kcal/mol): -1575.150501476