Molecule SMILES: CC1OC(C=O)C1(C)C
Rotational constants A, B, C (GHz): 2.04429, 1.49158, 1.28807
Dipole moment mu (Debye): 3.4543
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1149.9774
Zero-point vibrational energy (Hartree): 0.179112
Internal energy at 0 K (Hartree): -424.226158
Internal energy at 298.15 K (Hartree): -424.216164
Enthalpy at 298.15 K (Hartree): -424.21522
Free energy at 298.15 K (Hartree): -424.260829
Heat capacity at 298.15 K (cal/mol K): 36.806
Atomization energy at 0 K (kcal/mol): -1986.8942968801
Atomization energy at 298.15 K (kcal/mol): -1999.2869721211
Atomization enthalpy at 298.15 K (kcal/mol): -2011.141872149
Atomization free energy at 298.15 K (kcal/mol): -1845.768777798