Molecule SMILES: COC1OC2CC1C2=O
Rotational constants A, B, C (GHz): 2.9334, 1.44396, 1.23349
Dipole moment mu (Debye): 2.9771
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1062.0831
Zero-point vibrational energy (Hartree): 0.13557
Internal energy at 0 K (Hartree): -458.940996
Internal energy at 298.15 K (Hartree): -458.933121
Enthalpy at 298.15 K (Hartree): -458.932177
Free energy at 298.15 K (Hartree): -458.973671
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1671.9619624871
Atomization energy at 298.15 K (kcal/mol): -1682.1294908141
Atomization enthalpy at 298.15 K (kcal/mol): -1691.612406822
Atomization free energy at 298.15 K (kcal/mol): -1556.069835313