Molecule SMILES: CC12COC(=N)CC1N2
Rotational constants A, B, C (GHz): 3.54424, 1.32252, 1.12706
Dipole moment mu (Debye): 2.8473
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1124.5736
Zero-point vibrational energy (Hartree): 0.160911
Internal energy at 0 K (Hartree): -419.207211
Internal energy at 298.15 K (Hartree): -419.199012
Enthalpy at 298.15 K (Hartree): -419.198067
Free energy at 298.15 K (Hartree): -419.23989
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1814.472393932
Atomization energy at 298.15 K (kcal/mol): -1826.213714831
Atomization enthalpy at 298.15 K (kcal/mol): -1836.88199534
Atomization free energy at 298.15 K (kcal/mol): -1685.107648528