Molecule SMILES: CC1CC2(C)CCC12O
Rotational constants A, B, C (GHz): 2.1645, 1.47839, 1.38605
Dipole moment mu (Debye): 1.1793
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1149.8918
Zero-point vibrational energy (Hartree): 0.204042
Internal energy at 0 K (Hartree): -388.278023
Internal energy at 298.15 K (Hartree): -388.268176
Enthalpy at 298.15 K (Hartree): -388.267232
Free energy at 298.15 K (Hartree): -388.312227
Heat capacity at 298.15 K (cal/mol K): 37.893
Atomization energy at 0 K (kcal/mol): -2155.7732840141
Atomization energy at 298.15 K (kcal/mol): -2170.0359360751
Atomization enthalpy at 298.15 K (kcal/mol): -2183.076828113
Atomization free energy at 298.15 K (kcal/mol): -2001.2397801291