Molecule SMILES: CC1=CC2OC(=O)C2C1
Rotational constants A, B, C (GHz): 3.44796, 1.26402, 1.10758
Dipole moment mu (Debye): 4.5284
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1129.8726
Zero-point vibrational energy (Hartree): 0.136945
Internal energy at 0 K (Hartree): -421.875863
Internal energy at 298.15 K (Hartree): -421.868257
Enthalpy at 298.15 K (Hartree): -421.867313
Free energy at 298.15 K (Hartree): -421.908153
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1767.7662715531
Atomization energy at 298.15 K (kcal/mol): -1778.1032273101
Atomization enthalpy at 298.15 K (kcal/mol): -1787.5861433181
Atomization free energy at 298.15 K (kcal/mol): -1651.8885770861