Molecule SMILES: CC1CC(=O)C(C)(C)O1
Rotational constants A, B, C (GHz): 2.24116, 1.50591, 1.25121
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1147.1642
Zero-point vibrational energy (Hartree): 0.179919
Internal energy at 0 K (Hartree): -424.268866
Internal energy at 298.15 K (Hartree): -424.259072
Enthalpy at 298.15 K (Hartree): -424.258128
Free energy at 298.15 K (Hartree): -424.303388
Heat capacity at 298.15 K (cal/mol K): 36.647
Atomization energy at 0 K (kcal/mol): -2013.6939512521
Atomization energy at 298.15 K (kcal/mol): -2026.212128293
Atomization enthalpy at 298.15 K (kcal/mol): -2038.067028321
Atomization free energy at 298.15 K (kcal/mol): -1872.474933329