Molecule SMILES: CC(=O)CC1(C)CCO1
Rotational constants A, B, C (GHz): 2.81235, 1.1783, 1.00391
Dipole moment mu (Debye): 3.3136
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1276.9627
Zero-point vibrational energy (Hartree): 0.179836
Internal energy at 0 K (Hartree): -424.238501
Internal energy at 298.15 K (Hartree): -424.228522
Enthalpy at 298.15 K (Hartree): -424.227578
Free energy at 298.15 K (Hartree): -424.274211
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -1994.6396404671
Atomization energy at 298.15 K (kcal/mol): -2007.041728343
Atomization enthalpy at 298.15 K (kcal/mol): -2018.896628371
Atomization free energy at 298.15 K (kcal/mol): -1854.166103236