Molecule SMILES: CC1OC(C#C)C1(C)C
Rotational constants A, B, C (GHz): 2.23143, 1.34401, 1.14194
Dipole moment mu (Debye): 1.8779
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1222.7546
Zero-point vibrational energy (Hartree): 0.178995
Internal energy at 0 K (Hartree): -387.049808
Internal energy at 298.15 K (Hartree): -387.039666
Enthalpy at 298.15 K (Hartree): -387.038722
Free energy at 298.15 K (Hartree): -387.084544
Heat capacity at 298.15 K (cal/mol K): 38.135
Atomization energy at 0 K (kcal/mol): -2012.908937493
Atomization energy at 298.15 K (kcal/mol): -2025.209368911
Atomization enthalpy at 298.15 K (kcal/mol): -2037.064268939
Atomization free energy at 298.15 K (kcal/mol): -1872.080230168