Molecule SMILES: CC1COC(C)(C1)C=O
Rotational constants A, B, C (GHz): 2.47983, 1.24837, 1.08538
Dipole moment mu (Debye): 2.0885
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1248.5856
Zero-point vibrational energy (Hartree): 0.180621
Internal energy at 0 K (Hartree): -424.254219
Internal energy at 298.15 K (Hartree): -424.244536
Enthalpy at 298.15 K (Hartree): -424.243591
Free energy at 298.15 K (Hartree): -424.289146
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -2004.502826929
Atomization energy at 298.15 K (kcal/mol): -2017.090657469
Atomization enthalpy at 298.15 K (kcal/mol): -2028.944929988
Atomization free energy at 298.15 K (kcal/mol): -1863.537950151