Molecule SMILES: CC1(CO)C2C3OC3C12
Rotational constants A, B, C (GHz): 3.67743, 1.21152, 1.113
Dipole moment mu (Debye): 1.1183
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1139.8652
Zero-point vibrational energy (Hartree): 0.157494
Internal energy at 0 K (Hartree): -422.928181
Internal energy at 298.15 K (Hartree): -422.919616
Enthalpy at 298.15 K (Hartree): -422.918672
Free energy at 298.15 K (Hartree): -422.961215
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1800.2536675011
Atomization energy at 298.15 K (kcal/mol): -1811.7659476151
Atomization enthalpy at 298.15 K (kcal/mol): -1822.434855633
Atomization free energy at 298.15 K (kcal/mol): -1671.471877958