Molecule SMILES: COC(C)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.22412, 1.14669, 1.0073
Dipole moment mu (Debye): 1.2427
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1277.7885
Zero-point vibrational energy (Hartree): 0.1804
Internal energy at 0 K (Hartree): -424.148955
Internal energy at 298.15 K (Hartree): -424.139577
Enthalpy at 298.15 K (Hartree): -424.138633
Free energy at 298.15 K (Hartree): -424.183721
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -1938.4487195531
Atomization energy at 298.15 K (kcal/mol): -1951.227940338
Atomization enthalpy at 298.15 K (kcal/mol): -1963.082840366
Atomization free energy at 298.15 K (kcal/mol): -1797.3828138261