Molecule SMILES: O=C1CC2COCC12
Rotational constants A, B, C (GHz): 3.83136, 1.96185, 1.58777
Dipole moment mu (Debye): 3.0492
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 821.3093
Zero-point vibrational energy (Hartree): 0.131769
Internal energy at 0 K (Hartree): -383.751666
Internal energy at 298.15 K (Hartree): -383.74506
Enthalpy at 298.15 K (Hartree): -383.744116
Free energy at 298.15 K (Hartree): -383.782888
Heat capacity at 298.15 K (cal/mol K): 25.217
Atomization energy at 0 K (kcal/mol): -1593.6795872281
Atomization energy at 298.15 K (kcal/mol): -1603.7548717321
Atomization enthalpy at 298.15 K (kcal/mol): -1612.645419244
Atomization free energy at 298.15 K (kcal/mol): -1486.258831554