Molecule SMILES: CC1COC(NC=O)=N1
Rotational constants A, B, C (GHz): 4.57365, 0.97731, 0.85177
Dipole moment mu (Debye): 2.2112
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1346.3993
Zero-point vibrational energy (Hartree): 0.13666
Internal energy at 0 K (Hartree): -455.192209
Internal energy at 298.15 K (Hartree): -455.183489
Enthalpy at 298.15 K (Hartree): -455.182545
Free energy at 298.15 K (Hartree): -455.226962
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1668.7252710651
Atomization energy at 298.15 K (kcal/mol): -1678.3619267781
Atomization enthalpy at 298.15 K (kcal/mol): -1687.8448427861
Atomization free energy at 298.15 K (kcal/mol): -1553.776917427