Molecule SMILES: C#CC1C=CC2COC12
Rotational constants A, B, C (GHz): 3.02587, 1.53922, 1.18896
Dipole moment mu (Debye): 2.1129
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1048.47
Zero-point vibrational energy (Hartree): 0.136462
Internal energy at 0 K (Hartree): -384.640365
Internal energy at 298.15 K (Hartree): -384.632774
Enthalpy at 298.15 K (Hartree): -384.63183
Free energy at 298.15 K (Hartree): -384.672578
Heat capacity at 298.15 K (cal/mol K): 29.451
Atomization energy at 0 K (kcal/mol): -1756.665009834
Atomization energy at 298.15 K (kcal/mol): -1767.0120057351
Atomization enthalpy at 298.15 K (kcal/mol): -1776.494921743
Atomization free energy at 298.15 K (kcal/mol): -1640.9950208461