Molecule SMILES: CC1OCC1CC(C)=O
Rotational constants A, B, C (GHz): 3.20021, 0.94136, 0.79051
Dipole moment mu (Debye): 3.1823
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1497.426
Zero-point vibrational energy (Hartree): 0.179867
Internal energy at 0 K (Hartree): -424.23439
Internal energy at 298.15 K (Hartree): -424.224191
Enthalpy at 298.15 K (Hartree): -424.223246
Free energy at 298.15 K (Hartree): -424.271113
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1992.0599509681
Atomization energy at 298.15 K (kcal/mol): -2004.3239868641
Atomization enthalpy at 298.15 K (kcal/mol): -2016.178259383
Atomization free energy at 298.15 K (kcal/mol): -1852.2220803541