Molecule SMILES: OC1C2CC2C1OC=O
Rotational constants A, B, C (GHz): 3.18839, 1.2075, 1.04
Dipole moment mu (Debye): 4.3047
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1161.4427
Zero-point vibrational energy (Hartree): 0.135138
Internal energy at 0 K (Hartree): -458.948816
Internal energy at 298.15 K (Hartree): -458.940397
Enthalpy at 298.15 K (Hartree): -458.939452
Free energy at 298.15 K (Hartree): -458.982471
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1676.8690828671
Atomization energy at 298.15 K (kcal/mol): -1686.6952462981
Atomization enthalpy at 298.15 K (kcal/mol): -1696.1775347971
Atomization free energy at 298.15 K (kcal/mol): -1561.591914513