Molecule SMILES: CC1CC1OCC(C)=O
Rotational constants A, B, C (GHz): 3.27645, 0.94037, 0.87593
Dipole moment mu (Debye): 2.9494
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1453.8478
Zero-point vibrational energy (Hartree): 0.179053
Internal energy at 0 K (Hartree): -424.222064
Internal energy at 298.15 K (Hartree): -424.211654
Enthalpy at 298.15 K (Hartree): -424.21071
Free energy at 298.15 K (Hartree): -424.258932
Heat capacity at 298.15 K (cal/mol K): 36.872
Atomization energy at 0 K (kcal/mol): -1984.3252750341
Atomization energy at 298.15 K (kcal/mol): -1996.456906531
Atomization enthalpy at 298.15 K (kcal/mol): -2008.311806559
Atomization free energy at 298.15 K (kcal/mol): -1844.578393225