Molecule SMILES: CC(=O)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.94896, 1.76124, 1.60695
Dipole moment mu (Debye): 1.6875
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 920.0122
Zero-point vibrational energy (Hartree): 0.151026
Internal energy at 0 K (Hartree): -384.948511
Internal energy at 298.15 K (Hartree): -384.939565
Enthalpy at 298.15 K (Hartree): -384.938621
Free energy at 298.15 K (Hartree): -384.983029
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1716.8589764191
Atomization energy at 298.15 K (kcal/mol): -1727.242995351
Atomization enthalpy at 298.15 K (kcal/mol): -1737.319534873
Atomization free energy at 298.15 K (kcal/mol): -1598.135528637