Molecule SMILES: CC1(C)OC2C(O)CC12
Rotational constants A, B, C (GHz): 2.89107, 1.34538, 1.32001
Dipole moment mu (Debye): 2.6127
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1108.5645
Zero-point vibrational energy (Hartree): 0.181638
Internal energy at 0 K (Hartree): -424.204214
Internal energy at 298.15 K (Hartree): -424.195432
Enthalpy at 298.15 K (Hartree): -424.194488
Free energy at 298.15 K (Hartree): -424.23741
Heat capacity at 298.15 K (cal/mol K): 34.734
Atomization energy at 0 K (kcal/mol): -1973.124239384
Atomization energy at 298.15 K (kcal/mol): -1986.277455533
Atomization enthalpy at 298.15 K (kcal/mol): -1998.132355561
Atomization free energy at 298.15 K (kcal/mol): -1831.073144527