Molecule SMILES: CC1OC(CO)CC=C1
Rotational constants A, B, C (GHz): 2.46662, 1.29654, 0.90631
Dipole moment mu (Debye): 2.2915
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1320.6188
Zero-point vibrational energy (Hartree): 0.182745
Internal energy at 0 K (Hartree): -424.237266
Internal energy at 298.15 K (Hartree): -424.228209
Enthalpy at 298.15 K (Hartree): -424.227265
Free energy at 298.15 K (Hartree): -424.270996
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1993.864666852
Atomization energy at 298.15 K (kcal/mol): -2006.845318026
Atomization enthalpy at 298.15 K (kcal/mol): -2018.700218054
Atomization free energy at 298.15 K (kcal/mol): -1852.148661801