Molecule SMILES: COCC1(N)COC1=O
Rotational constants A, B, C (GHz): 2.45228, 1.35115, 1.1203
Dipole moment mu (Debye): 3.6659
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1152.5519
Zero-point vibrational energy (Hartree): 0.146623
Internal energy at 0 K (Hartree): -476.220036
Internal energy at 298.15 K (Hartree): -476.210504
Enthalpy at 298.15 K (Hartree): -476.209559
Free energy at 298.15 K (Hartree): -476.25476
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1698.115282589
Atomization energy at 298.15 K (kcal/mol): -1708.1309537381
Atomization enthalpy at 298.15 K (kcal/mol): -1718.2062382421
Atomization free energy at 298.15 K (kcal/mol): -1576.515333551