Molecule SMILES: COC1CC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.60004, 1.23451, 1.02914
Dipole moment mu (Debye): 2.2191
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1234.2432
Zero-point vibrational energy (Hartree): 0.155014
Internal energy at 0 K (Hartree): -460.157151
Internal energy at 298.15 K (Hartree): -460.146919
Enthalpy at 298.15 K (Hartree): -460.145975
Free energy at 298.15 K (Hartree): -460.192646
Heat capacity at 298.15 K (cal/mol K): 36.353
Atomization energy at 0 K (kcal/mol): -1807.2585504681
Atomization energy at 298.15 K (kcal/mol): -1817.7241455701
Atomization enthalpy at 298.15 K (kcal/mol): -1828.3930535881
Atomization free energy at 298.15 K (kcal/mol): -1679.765036902