Molecule SMILES: C1CC(C1)OCC=O
Rotational constants A, B, C (GHz): 7.76866, 0.83996, 0.79298
Dipole moment mu (Debye): 2.892
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1413.8217
Zero-point vibrational energy (Hartree): 0.151791
Internal energy at 0 K (Hartree): -384.926029
Internal energy at 298.15 K (Hartree): -384.917438
Enthalpy at 298.15 K (Hartree): -384.916494
Free energy at 298.15 K (Hartree): -384.960635
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1702.7513190811
Atomization energy at 298.15 K (kcal/mol): -1713.3581037081
Atomization enthalpy at 298.15 K (kcal/mol): -1723.43464323
Atomization free energy at 298.15 K (kcal/mol): -1584.0830920911