Molecule SMILES: CC(=O)C1C2C3OC3C12
Rotational constants A, B, C (GHz): 2.97899, 1.51092, 1.46315
Dipole moment mu (Debye): 4.0209
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 977.7387
Zero-point vibrational energy (Hartree): 0.133764
Internal energy at 0 K (Hartree): -421.757105
Internal energy at 298.15 K (Hartree): -421.749129
Enthalpy at 298.15 K (Hartree): -421.748185
Free energy at 298.15 K (Hartree): -421.7898
Heat capacity at 298.15 K (cal/mol K): 30.35
Atomization energy at 0 K (kcal/mol): -1693.2445577311
Atomization energy at 298.15 K (kcal/mol): -1703.3493351581
Atomization enthalpy at 298.15 K (kcal/mol): -1712.832251166
Atomization free energy at 298.15 K (kcal/mol): -1577.6210044091