Molecule SMILES: CCC1=CC(=O)OC1C
Rotational constants A, B, C (GHz): 2.78967, 1.181, 0.92815
Dipole moment mu (Debye): 5.451
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1304.7402
Zero-point vibrational energy (Hartree): 0.158866
Internal energy at 0 K (Hartree): -423.093719
Internal energy at 298.15 K (Hartree): -423.084688
Enthalpy at 298.15 K (Hartree): -423.083744
Free energy at 298.15 K (Hartree): -423.127871
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1904.1302523431
Atomization energy at 298.15 K (kcal/mol): -1915.3501132631
Atomization enthalpy at 298.15 K (kcal/mol): -1926.0190212811
Atomization free energy at 298.15 K (kcal/mol): -1776.0500178621