Molecule SMILES: CC1(C)CC2COCC12
Rotational constants A, B, C (GHz): 2.83464, 1.41356, 1.2517
Dipole moment mu (Debye): 1.4195
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1142.791
Zero-point vibrational energy (Hartree): 0.207009
Internal energy at 0 K (Hartree): -388.295973
Internal energy at 298.15 K (Hartree): -388.287391
Enthalpy at 298.15 K (Hartree): -388.286447
Free energy at 298.15 K (Hartree): -388.328848
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -2167.0370705641
Atomization energy at 298.15 K (kcal/mol): -2182.0935215101
Atomization enthalpy at 298.15 K (kcal/mol): -2195.134413548
Atomization free energy at 298.15 K (kcal/mol): -2011.6696072181