Molecule SMILES: C#CC12CC(CO1)C=C2
Rotational constants A, B, C (GHz): 3.50226, 1.48819, 1.34318
Dipole moment mu (Debye): 1.7835
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 991.6031
Zero-point vibrational energy (Hartree): 0.136735
Internal energy at 0 K (Hartree): -384.648935
Internal energy at 298.15 K (Hartree): -384.641797
Enthalpy at 298.15 K (Hartree): -384.640853
Free energy at 298.15 K (Hartree): -384.68009
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1762.0427619641
Atomization energy at 298.15 K (kcal/mol): -1772.6740194421
Atomization enthalpy at 298.15 K (kcal/mol): -1782.15693545
Atomization free energy at 298.15 K (kcal/mol): -1645.7088684541