Molecule SMILES: OCC(=O)OC=N
Rotational constants A, B, C (GHz): 9.26855, 1.34536, 1.18348
Dipole moment mu (Debye): 1.4382
Isotropic polarizability alpha (Bohr^3): 50.12
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 924.4359
Zero-point vibrational energy (Hartree): 0.088035
Internal energy at 0 K (Hartree): -397.667072
Internal energy at 298.15 K (Hartree): -397.659391
Enthalpy at 298.15 K (Hartree): -397.658446
Free energy at 298.15 K (Hartree): -397.699608
Heat capacity at 298.15 K (cal/mol K): 25.013
Atomization energy at 0 K (kcal/mol): -1159.5067376371
Atomization energy at 298.15 K (kcal/mol): -1165.351356463
Atomization enthalpy at 298.15 K (kcal/mol): -1171.869919955
Atomization free energy at 298.15 K (kcal/mol): -1081.5299592611