Molecule SMILES: OC12CCC1C2OC=O
Rotational constants A, B, C (GHz): 3.39111, 1.0709, 0.95763
Dipole moment mu (Debye): 2.8652
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1237.8238
Zero-point vibrational energy (Hartree): 0.134345
Internal energy at 0 K (Hartree): -458.944638
Internal energy at 298.15 K (Hartree): -458.936007
Enthalpy at 298.15 K (Hartree): -458.935063
Free energy at 298.15 K (Hartree): -458.978482
Heat capacity at 298.15 K (cal/mol K): 31.472
Atomization energy at 0 K (kcal/mol): -1674.2473502651
Atomization energy at 298.15 K (kcal/mol): -1683.940481788
Atomization enthalpy at 298.15 K (kcal/mol): -1693.423397796
Atomization free energy at 298.15 K (kcal/mol): -1559.0887811121