Molecule SMILES: COCC(CO)OC=N
Rotational constants A, B, C (GHz): 1.81277, 1.25527, 0.99105
Dipole moment mu (Debye): 4.4571
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1337.0003
Zero-point vibrational energy (Hartree): 0.169306
Internal energy at 0 K (Hartree): -477.395942
Internal energy at 298.15 K (Hartree): -477.385602
Enthalpy at 298.15 K (Hartree): -477.384658
Free energy at 298.15 K (Hartree): -477.432028
Heat capacity at 298.15 K (cal/mol K): 36.066
Atomization energy at 0 K (kcal/mol): -1808.1552608291
Atomization energy at 298.15 K (kcal/mol): -1819.441010194
Atomization enthalpy at 298.15 K (kcal/mol): -1830.702914217
Atomization free energy at 298.15 K (kcal/mol): -1674.039017277