Molecule SMILES: CC1=CCOC(=O)OC1
Rotational constants A, B, C (GHz): 2.96079, 1.3376, 1.05
Dipole moment mu (Debye): 5.8516
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1153.9432
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -458.994767
Internal energy at 298.15 K (Hartree): -458.986413
Enthalpy at 298.15 K (Hartree): -458.985468
Free energy at 298.15 K (Hartree): -459.028196
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1705.7037489261
Atomization energy at 298.15 K (kcal/mol): -1715.5707004421
Atomization enthalpy at 298.15 K (kcal/mol): -1725.0529889411
Atomization free energy at 298.15 K (kcal/mol): -1590.284763538