Molecule SMILES: COC(C)(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.02045, 1.40854, 1.13711
Dipole moment mu (Debye): 1.7832
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1221.13
Zero-point vibrational energy (Hartree): 0.179109
Internal energy at 0 K (Hartree): -424.211292
Internal energy at 298.15 K (Hartree): -424.201014
Enthalpy at 298.15 K (Hartree): -424.20007
Free energy at 298.15 K (Hartree): -424.2466
Heat capacity at 298.15 K (cal/mol K): 37.271
Atomization energy at 0 K (kcal/mol): -1977.5657480861
Atomization energy at 298.15 K (kcal/mol): -1989.7802107711
Atomization enthalpy at 298.15 K (kcal/mol): -2001.635110799
Atomization free energy at 298.15 K (kcal/mol): -1836.839952237