Molecule SMILES: CC1(C)OC1C(=O)CO
Rotational constants A, B, C (GHz): 3.42617, 0.91132, 0.8576
Dipole moment mu (Debye): 3.3604
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1429.3445
Zero-point vibrational energy (Hartree): 0.155312
Internal energy at 0 K (Hartree): -460.163964
Internal energy at 298.15 K (Hartree): -460.15399
Enthalpy at 298.15 K (Hartree): -460.153046
Free energy at 298.15 K (Hartree): -460.199045
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -1811.5337692851
Atomization energy at 298.15 K (kcal/mol): -1822.1612617091
Atomization enthalpy at 298.15 K (kcal/mol): -1832.8301697271
Atomization free energy at 298.15 K (kcal/mol): -1683.780466993