Molecule SMILES: CC(CC#N)OC(N)=O
Rotational constants A, B, C (GHz): 2.20643, 1.16406, 0.86885
Dipole moment mu (Debye): 3.1704
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1339.6056
Zero-point vibrational energy (Hartree): 0.134639
Internal energy at 0 K (Hartree): -455.213348
Internal energy at 298.15 K (Hartree): -455.203535
Enthalpy at 298.15 K (Hartree): -455.202591
Free energy at 298.15 K (Hartree): -455.248975
Heat capacity at 298.15 K (cal/mol K): 34.593
Atomization energy at 0 K (kcal/mol): -1681.9901838161
Atomization energy at 298.15 K (kcal/mol): -1690.940972192
Atomization enthalpy at 298.15 K (kcal/mol): -1700.4238882
Atomization free energy at 298.15 K (kcal/mol): -1567.590273044