Molecule SMILES: CC1C(OC1=N)C1CN1
Rotational constants A, B, C (GHz): 2.95459, 1.20339, 0.9879
Dipole moment mu (Debye): 2.2881
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1251.4077
Zero-point vibrational energy (Hartree): 0.15979
Internal energy at 0 K (Hartree): -419.182968
Internal energy at 298.15 K (Hartree): -419.174239
Enthalpy at 298.15 K (Hartree): -419.173295
Free energy at 298.15 K (Hartree): -419.21684
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1799.2596932451
Atomization energy at 298.15 K (kcal/mol): -1810.668434374
Atomization enthalpy at 298.15 K (kcal/mol): -1821.337342392
Atomization free energy at 298.15 K (kcal/mol): -1670.643566078