Molecule SMILES: OC1CC2(CC2)OC1=O
Rotational constants A, B, C (GHz): 3.26544, 1.30361, 1.03661
Dipole moment mu (Debye): 3.3253
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1145.2232
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -458.991129
Internal energy at 298.15 K (Hartree): -458.983188
Enthalpy at 298.15 K (Hartree): -458.982244
Free energy at 298.15 K (Hartree): -459.023684
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1703.4208711841
Atomization energy at 298.15 K (kcal/mol): -1713.5469839171
Atomization enthalpy at 298.15 K (kcal/mol): -1723.029899925
Atomization free energy at 298.15 K (kcal/mol): -1587.4534429301