Molecule SMILES: C1NC1C12CN1CC2
Rotational constants A, B, C (GHz): 4.18153, 1.70946, 1.52275
Dipole moment mu (Debye): 2.2559
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 897.4564
Zero-point vibrational energy (Hartree): 0.15577
Internal energy at 0 K (Hartree): -343.907286
Internal energy at 298.15 K (Hartree): -343.900201
Enthalpy at 298.15 K (Hartree): -343.899257
Free energy at 298.15 K (Hartree): -343.938719
Heat capacity at 298.15 K (cal/mol K): 27.441
Atomization energy at 0 K (kcal/mol): -1666.790660818
Atomization energy at 298.15 K (kcal/mol): -1678.342473999
Atomization enthalpy at 298.15 K (kcal/mol): -1688.419013521
Atomization free energy at 298.15 K (kcal/mol): -1546.027181277