Molecule SMILES: C#CC12CC3COC1C23
Rotational constants A, B, C (GHz): 4.19085, 1.31749, 1.19275
Dipole moment mu (Debye): 1.7447
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1053.6988
Zero-point vibrational energy (Hartree): 0.136753
Internal energy at 0 K (Hartree): -384.626814
Internal energy at 298.15 K (Hartree): -384.61964
Enthalpy at 298.15 K (Hartree): -384.618695
Free energy at 298.15 K (Hartree): -384.658169
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1748.1616353751
Atomization energy at 298.15 K (kcal/mol): -1758.7703025291
Atomization enthalpy at 298.15 K (kcal/mol): -1768.252591028
Atomization free energy at 298.15 K (kcal/mol): -1631.9532436651