Molecule SMILES: OC1CC2NC12C1CN1
Rotational constants A, B, C (GHz): 2.95226, 1.3642, 1.132
Dipole moment mu (Debye): 2.958
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1127.948
Zero-point vibrational energy (Hartree): 0.160904
Internal energy at 0 K (Hartree): -419.126634
Internal energy at 298.15 K (Hartree): -419.118485
Enthalpy at 298.15 K (Hartree): -419.11754
Free energy at 298.15 K (Hartree): -419.160257
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1763.9096012391
Atomization energy at 298.15 K (kcal/mol): -1775.6822975881
Atomization enthalpy at 298.15 K (kcal/mol): -1786.350578097
Atomization free energy at 298.15 K (kcal/mol): -1635.1372243311