Molecule SMILES: CC(C)C1CC2C(O)C12
Rotational constants A, B, C (GHz): 2.58056, 1.20421, 1.09537
Dipole moment mu (Debye): 1.536
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1277.4714
Zero-point vibrational energy (Hartree): 0.205081
Internal energy at 0 K (Hartree): -388.263272
Internal energy at 298.15 K (Hartree): -388.253656
Enthalpy at 298.15 K (Hartree): -388.252712
Free energy at 298.15 K (Hartree): -388.297362
Heat capacity at 298.15 K (cal/mol K): 37.158
Atomization energy at 0 K (kcal/mol): -2146.516898755
Atomization energy at 298.15 K (kcal/mol): -2160.9245053951
Atomization enthalpy at 298.15 K (kcal/mol): -2173.965397433
Atomization free energy at 298.15 K (kcal/mol): -1991.9118588441