Molecule SMILES: CC#CC12CCC1(C)O2
Rotational constants A, B, C (GHz): 3.17805, 0.9741, 0.8486
Dipole moment mu (Debye): 2.0395
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1455.5311
Zero-point vibrational energy (Hartree): 0.156563
Internal energy at 0 K (Hartree): -385.843938
Internal energy at 298.15 K (Hartree): -385.834267
Enthalpy at 298.15 K (Hartree): -385.833323
Free energy at 298.15 K (Hartree): -385.879481
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -1884.066279577
Atomization energy at 298.15 K (kcal/mol): -1894.8851622461
Atomization enthalpy at 298.15 K (kcal/mol): -1905.554070264
Atomization free energy at 298.15 K (kcal/mol): -1757.1149337871