Molecule SMILES: CC12COCC1(CO)O2
Rotational constants A, B, C (GHz): 2.46643, 1.50793, 1.09483
Dipole moment mu (Debye): 2.5368
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1142.8438
Zero-point vibrational energy (Hartree): 0.158163
Internal energy at 0 K (Hartree): -460.147522
Internal energy at 298.15 K (Hartree): -460.138572
Enthalpy at 298.15 K (Hartree): -460.137627
Free energy at 298.15 K (Hartree): -460.181265
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1801.2162663071
Atomization energy at 298.15 K (kcal/mol): -1812.4863279471
Atomization enthalpy at 298.15 K (kcal/mol): -1823.154608456
Atomization free energy at 298.15 K (kcal/mol): -1672.623356973