Molecule SMILES: OC1CC2NC2C11CN1
Rotational constants A, B, C (GHz): 2.48322, 1.70716, 1.41988
Dipole moment mu (Debye): 1.9645
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 998.4442
Zero-point vibrational energy (Hartree): 0.16212
Internal energy at 0 K (Hartree): -419.163638
Internal energy at 298.15 K (Hartree): -419.156183
Enthalpy at 298.15 K (Hartree): -419.155239
Free energy at 298.15 K (Hartree): -419.195217
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1787.129944275
Atomization energy at 298.15 K (kcal/mol): -1799.3381318701
Atomization enthalpy at 298.15 K (kcal/mol): -1810.007039888
Atomization free energy at 298.15 K (kcal/mol): -1657.074938971