Molecule SMILES: NC(=O)CCOC=N
Rotational constants A, B, C (GHz): 8.4822, 0.7416, 0.68779
Dipole moment mu (Debye): 2.7405
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1543.4114
Zero-point vibrational energy (Hartree): 0.128639
Internal energy at 0 K (Hartree): -417.088921
Internal energy at 298.15 K (Hartree): -417.079171
Enthalpy at 298.15 K (Hartree): -417.078227
Free energy at 298.15 K (Hartree): -417.126732
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1507.7591724211
Atomization energy at 298.15 K (kcal/mol): -1515.860313611
Atomization enthalpy at 298.15 K (kcal/mol): -1524.750861123
Atomization free energy at 298.15 K (kcal/mol): -1403.85685971