Molecule SMILES: C#CC12CC(O1)C21CO1
Rotational constants A, B, C (GHz): 2.53676, 1.64056, 1.26737
Dipole moment mu (Debye): 0.2683
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1009.0262
Zero-point vibrational energy (Hartree): 0.110269
Internal energy at 0 K (Hartree): -420.485718
Internal energy at 298.15 K (Hartree): -420.47814
Enthalpy at 298.15 K (Hartree): -420.477196
Free energy at 298.15 K (Hartree): -420.517657
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1523.2893926621
Atomization energy at 298.15 K (kcal/mol): -1531.8668131831
Atomization enthalpy at 298.15 K (kcal/mol): -1540.163737181
Atomization free energy at 298.15 K (kcal/mol): -1420.562404308