Molecule SMILES: OCC1CC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.44714, 1.11074, 0.94364
Dipole moment mu (Debye): 3.6904
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1276.7719
Zero-point vibrational energy (Hartree): 0.158682
Internal energy at 0 K (Hartree): -423.020091
Internal energy at 298.15 K (Hartree): -423.01124
Enthalpy at 298.15 K (Hartree): -423.010295
Free energy at 298.15 K (Hartree): -423.054116
Heat capacity at 298.15 K (cal/mol K): 32.989
Atomization energy at 0 K (kcal/mol): -1857.928019691
Atomization energy at 298.15 K (kcal/mol): -1869.2608322311
Atomization enthalpy at 298.15 K (kcal/mol): -1879.92911274
Atomization free energy at 298.15 K (kcal/mol): -1729.7680915671