Molecule SMILES: CC1=CC(=O)OCCC1
Rotational constants A, B, C (GHz): 2.26168, 1.52135, 0.96988
Dipole moment mu (Debye): 5.3326
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1227.1777
Zero-point vibrational energy (Hartree): 0.160135
Internal energy at 0 K (Hartree): -423.075765
Internal energy at 298.15 K (Hartree): -423.067243
Enthalpy at 298.15 K (Hartree): -423.066299
Free energy at 298.15 K (Hartree): -423.109088
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1892.863955757
Atomization energy at 298.15 K (kcal/mol): -1904.4032187581
Atomization enthalpy at 298.15 K (kcal/mol): -1915.0721267761
Atomization free energy at 298.15 K (kcal/mol): -1764.263516315