Molecule SMILES: CC12CCCC1(C)C2O
Rotational constants A, B, C (GHz): 2.14562, 1.56138, 1.30866
Dipole moment mu (Debye): 1.2903
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1148.4291
Zero-point vibrational energy (Hartree): 0.205573
Internal energy at 0 K (Hartree): -388.301029
Internal energy at 298.15 K (Hartree): -388.291473
Enthalpy at 298.15 K (Hartree): -388.290528
Free energy at 298.15 K (Hartree): -388.334357
Heat capacity at 298.15 K (cal/mol K): 37.382
Atomization energy at 0 K (kcal/mol): -2170.2097560681
Atomization energy at 298.15 K (kcal/mol): -2184.6550132481
Atomization enthalpy at 298.15 K (kcal/mol): -2197.695277777
Atomization free energy at 298.15 K (kcal/mol): -2015.1265542991