Molecule SMILES: C1C=CCOC1=O
Rotational constants A, B, C (GHz): 5.00787, 2.70344, 1.79408
Dipole moment mu (Debye): 4.2092
Isotropic polarizability alpha (Bohr^3): 55.68
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 666.0868
Zero-point vibrational energy (Hartree): 0.102698
Internal energy at 0 K (Hartree): -344.494711
Internal energy at 298.15 K (Hartree): -344.488505
Enthalpy at 298.15 K (Hartree): -344.487561
Free energy at 298.15 K (Hartree): -344.525889
Heat capacity at 298.15 K (cal/mol K): 21.89
Atomization energy at 0 K (kcal/mol): -1336.628682995
Atomization energy at 298.15 K (kcal/mol): -1344.288685358
Atomization enthalpy at 298.15 K (kcal/mol): -1351.400872364
Atomization free energy at 298.15 K (kcal/mol): -1251.6783971021