Molecule SMILES: CCC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.60321, 1.45104, 1.37583
Dipole moment mu (Debye): 1.6007
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1001.5481
Zero-point vibrational energy (Hartree): 0.178816
Internal energy at 0 K (Hartree): -348.990522
Internal energy at 298.15 K (Hartree): -348.983189
Enthalpy at 298.15 K (Hartree): -348.982245
Free energy at 298.15 K (Hartree): -349.022027
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1879.554489867
Atomization energy at 298.15 K (kcal/mol): -1892.728413813
Atomization enthalpy at 298.15 K (kcal/mol): -1903.990945345
Atomization free energy at 298.15 K (kcal/mol): -1745.825419368