Molecule SMILES: C#CC12CCC(CO1)O2
Rotational constants A, B, C (GHz): 3.36675, 1.50288, 1.33319
Dipole moment mu (Debye): 1.8161
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 997.0721
Zero-point vibrational energy (Hartree): 0.136834
Internal energy at 0 K (Hartree): -421.796573
Internal energy at 298.15 K (Hartree): -421.789273
Enthalpy at 298.15 K (Hartree): -421.788329
Free energy at 298.15 K (Hartree): -421.828104
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1718.0110829431
Atomization energy at 298.15 K (kcal/mol): -1728.5400564541
Atomization enthalpy at 298.15 K (kcal/mol): -1738.022972462
Atomization free energy at 298.15 K (kcal/mol): -1601.6571091451