Molecule SMILES: COCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.72997, 1.15565, 1.07071
Dipole moment mu (Debye): 2.3748
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1174.8336
Zero-point vibrational energy (Hartree): 0.151811
Internal energy at 0 K (Hartree): -422.029071
Internal energy at 298.15 K (Hartree): -422.019987
Enthalpy at 298.15 K (Hartree): -422.019042
Free energy at 298.15 K (Hartree): -422.063317
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1630.7352486961
Atomization energy at 298.15 K (kcal/mol): -1641.0320438771
Atomization enthalpy at 298.15 K (kcal/mol): -1651.10795589
Atomization free energy at 298.15 K (kcal/mol): -1511.5850947941