Molecule SMILES: CCC12CC1(C)COC2
Rotational constants A, B, C (GHz): 2.35851, 1.44635, 1.07909
Dipole moment mu (Debye): 1.662
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1241.3755
Zero-point vibrational energy (Hartree): 0.205899
Internal energy at 0 K (Hartree): -388.296822
Internal energy at 298.15 K (Hartree): -388.287485
Enthalpy at 298.15 K (Hartree): -388.286541
Free energy at 298.15 K (Hartree): -388.33048
Heat capacity at 298.15 K (cal/mol K): 36.035
Atomization energy at 0 K (kcal/mol): -2167.5698257051
Atomization energy at 298.15 K (kcal/mol): -2182.1525073561
Atomization enthalpy at 298.15 K (kcal/mol): -2195.193399394
Atomization free energy at 298.15 K (kcal/mol): -2012.6937019061