Molecule SMILES: COC1C(=O)C2CC12C
Rotational constants A, B, C (GHz): 2.23955, 1.51213, 1.10203
Dipole moment mu (Debye): 2.5914
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1178.144
Zero-point vibrational energy (Hartree): 0.157287
Internal energy at 0 K (Hartree): -423.009516
Internal energy at 298.15 K (Hartree): -423.000287
Enthalpy at 298.15 K (Hartree): -422.999342
Free energy at 298.15 K (Hartree): -423.0436
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1851.2921120161
Atomization energy at 298.15 K (kcal/mol): -1862.387726154
Atomization enthalpy at 298.15 K (kcal/mol): -1873.056006663
Atomization free energy at 298.15 K (kcal/mol): -1723.169206923