Molecule SMILES: COC(=O)C(O)C(C)O
Rotational constants A, B, C (GHz): 2.7357, 1.07103, 0.93481
Dipole moment mu (Debye): 2.2383
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1344.1059
Zero-point vibrational energy (Hartree): 0.156583
Internal energy at 0 K (Hartree): -497.333082
Internal energy at 298.15 K (Hartree): -497.322733
Enthalpy at 298.15 K (Hartree): -497.321789
Free energy at 298.15 K (Hartree): -497.368769
Heat capacity at 298.15 K (cal/mol K): 36.661
Atomization energy at 0 K (kcal/mol): -1780.9809835841
Atomization energy at 298.15 K (kcal/mol): -1791.3725326241
Atomization enthalpy at 298.15 K (kcal/mol): -1802.041440642
Atomization free energy at 298.15 K (kcal/mol): -1653.351928074