Molecule SMILES: CCC12CCC(CC1)O2
Rotational constants A, B, C (GHz): 2.86746, 1.41973, 1.25572
Dipole moment mu (Debye): 1.2607
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1147.9854
Zero-point vibrational energy (Hartree): 0.20852
Internal energy at 0 K (Hartree): -388.322374
Internal energy at 298.15 K (Hartree): -388.314048
Enthalpy at 298.15 K (Hartree): -388.313104
Free energy at 298.15 K (Hartree): -388.355097
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -2183.6039356731
Atomization energy at 298.15 K (kcal/mol): -2198.8210289231
Atomization enthalpy at 298.15 K (kcal/mol): -2211.861920961
Atomization free energy at 298.15 K (kcal/mol): -2028.1410909591