Molecule SMILES: OC1(CC2NC12)C1CN1
Rotational constants A, B, C (GHz): 3.80335, 1.18872, 1.15454
Dipole moment mu (Debye): 3.4156
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1133.3464
Zero-point vibrational energy (Hartree): 0.160697
Internal energy at 0 K (Hartree): -419.129124
Internal energy at 298.15 K (Hartree): -419.121202
Enthalpy at 298.15 K (Hartree): -419.120257
Free energy at 298.15 K (Hartree): -419.161547
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1765.472098649
Atomization energy at 298.15 K (kcal/mol): -1777.3872395411
Atomization enthalpy at 298.15 K (kcal/mol): -1788.05552005
Atomization free energy at 298.15 K (kcal/mol): -1635.946710941