Molecule SMILES: C(C1CN1)C1=NCCO1
Rotational constants A, B, C (GHz): 4.33646, 0.97327, 0.86734
Dipole moment mu (Debye): 1.5721
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1368.6485
Zero-point vibrational energy (Hartree): 0.161273
Internal energy at 0 K (Hartree): -419.19734
Internal energy at 298.15 K (Hartree): -419.188829
Enthalpy at 298.15 K (Hartree): -419.187885
Free energy at 298.15 K (Hartree): -419.232078
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1808.278252593
Atomization energy at 298.15 K (kcal/mol): -1819.823790684
Atomization enthalpy at 298.15 K (kcal/mol): -1830.492698702
Atomization free energy at 298.15 K (kcal/mol): -1680.20554822