Molecule SMILES: CC1=C(C(=O)OCC1)C
Rotational constants A, B, C (GHz): 2.16299, 1.74713, 1.0135
Dipole moment mu (Debye): 4.8925
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1181.7978
Zero-point vibrational energy (Hartree): 0.158982
Internal energy at 0 K (Hartree): -423.08918
Internal energy at 298.15 K (Hartree): -423.08009
Enthalpy at 298.15 K (Hartree): -423.079146
Free energy at 298.15 K (Hartree): -423.123227
Heat capacity at 298.15 K (cal/mol K): 33.198
Atomization energy at 0 K (kcal/mol): -1901.2819889921
Atomization energy at 298.15 K (kcal/mol): -1912.464826881
Atomization enthalpy at 298.15 K (kcal/mol): -1923.133734899
Atomization free energy at 298.15 K (kcal/mol): -1773.135866066