Molecule SMILES: COC1(C)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.70983, 1.24861, 1.0739
Dipole moment mu (Debye): 2.1937
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1203.8972
Zero-point vibrational energy (Hartree): 0.155735
Internal energy at 0 K (Hartree): -460.151608
Internal energy at 298.15 K (Hartree): -460.141564
Enthalpy at 298.15 K (Hartree): -460.140619
Free energy at 298.15 K (Hartree): -460.186364
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -1803.7802680811
Atomization energy at 298.15 K (kcal/mol): -1814.3638348751
Atomization enthalpy at 298.15 K (kcal/mol): -1825.0321153841
Atomization free energy at 298.15 K (kcal/mol): -1675.8230253641