Molecule SMILES: CC(C=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.98513, 1.63726, 1.29666
Dipole moment mu (Debye): 2.4459
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1001.0485
Zero-point vibrational energy (Hartree): 0.150544
Internal energy at 0 K (Hartree): -384.93255
Internal energy at 298.15 K (Hartree): -384.923504
Enthalpy at 298.15 K (Hartree): -384.922559
Free energy at 298.15 K (Hartree): -384.966622
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1706.84330527
Atomization energy at 298.15 K (kcal/mol): -1717.164573302
Atomization enthalpy at 298.15 K (kcal/mol): -1727.240485315
Atomization free energy at 298.15 K (kcal/mol): -1587.839988474