Molecule SMILES: CCC#CC12CC(C1)O2
Rotational constants A, B, C (GHz): 4.9785, 0.70723, 0.68893
Dipole moment mu (Debye): 2.0011
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1726.359
Zero-point vibrational energy (Hartree): 0.158168
Internal energy at 0 K (Hartree): -385.798659
Internal energy at 298.15 K (Hartree): -385.789776
Enthalpy at 298.15 K (Hartree): -385.788831
Free energy at 298.15 K (Hartree): -385.833614
Heat capacity at 298.15 K (cal/mol K): 32.834
Atomization energy at 0 K (kcal/mol): -1855.6532995661
Atomization energy at 298.15 K (kcal/mol): -1866.9666593271
Atomization enthalpy at 298.15 K (kcal/mol): -1877.634939836
Atomization free energy at 298.15 K (kcal/mol): -1728.3329784841