Molecule SMILES: CC#CC1(C)CCOC1
Rotational constants A, B, C (GHz): 3.35117, 0.88041, 0.85013
Dipole moment mu (Debye): 1.5756
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1503.4471
Zero-point vibrational energy (Hartree): 0.181712
Internal energy at 0 K (Hartree): -387.077
Internal energy at 298.15 K (Hartree): -387.066904
Enthalpy at 298.15 K (Hartree): -387.06596
Free energy at 298.15 K (Hartree): -387.114119
Heat capacity at 298.15 K (cal/mol K): 35.824
Atomization energy at 0 K (kcal/mol): -2029.9721622211
Atomization energy at 298.15 K (kcal/mol): -2042.3014590531
Atomization enthalpy at 298.15 K (kcal/mol): -2054.156359081
Atomization free energy at 298.15 K (kcal/mol): -1890.6388088431