Molecule SMILES: CC(=O)C1OCC1(C)O
Rotational constants A, B, C (GHz): 2.46294, 1.37348, 1.11059
Dipole moment mu (Debye): 1.3045
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1166.8581
Zero-point vibrational energy (Hartree): 0.155397
Internal energy at 0 K (Hartree): -460.163784
Internal energy at 298.15 K (Hartree): -460.15387
Enthalpy at 298.15 K (Hartree): -460.152926
Free energy at 298.15 K (Hartree): -460.19899
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1811.4208176651
Atomization energy at 298.15 K (kcal/mol): -1822.085960629
Atomization enthalpy at 298.15 K (kcal/mol): -1832.754868647
Atomization free energy at 298.15 K (kcal/mol): -1683.745953998