Molecule SMILES: COC(C)C(=O)C1CC1
Rotational constants A, B, C (GHz): 2.76537, 1.04339, 0.83974
Dipole moment mu (Debye): 2.4049
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1455.2922
Zero-point vibrational energy (Hartree): 0.179962
Internal energy at 0 K (Hartree): -424.225274
Internal energy at 298.15 K (Hartree): -424.214937
Enthalpy at 298.15 K (Hartree): -424.213993
Free energy at 298.15 K (Hartree): -424.26233
Heat capacity at 298.15 K (cal/mol K): 36.569
Atomization energy at 0 K (kcal/mol): -1986.3395789241
Atomization energy at 298.15 K (kcal/mol): -1998.517018578
Atomization enthalpy at 298.15 K (kcal/mol): -2010.371918606
Atomization free energy at 298.15 K (kcal/mol): -1846.7106688071