Molecule SMILES: CC1=CC2OC(C1)C2=O
Rotational constants A, B, C (GHz): 3.01667, 1.35125, 1.33678
Dipole moment mu (Debye): 2.6376
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1052.2383
Zero-point vibrational energy (Hartree): 0.13602
Internal energy at 0 K (Hartree): -421.830524
Internal energy at 298.15 K (Hartree): -421.82292
Enthalpy at 298.15 K (Hartree): -421.821976
Free energy at 298.15 K (Hartree): -421.862513
Heat capacity at 298.15 K (cal/mol K): 29.515
Atomization energy at 0 K (kcal/mol): -1739.3156410021
Atomization energy at 298.15 K (kcal/mol): -1749.653851777
Atomization enthalpy at 298.15 K (kcal/mol): -1759.136767785
Atomization free energy at 298.15 K (kcal/mol): -1623.249066326