Molecule SMILES: C1NC1C1CC2CN12
Rotational constants A, B, C (GHz): 5.09225, 1.4203, 1.26805
Dipole moment mu (Debye): 2.8364
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 993.6416
Zero-point vibrational energy (Hartree): 0.155706
Internal energy at 0 K (Hartree): -343.900845
Internal energy at 298.15 K (Hartree): -343.893763
Enthalpy at 298.15 K (Hartree): -343.892819
Free energy at 298.15 K (Hartree): -343.932455
Heat capacity at 298.15 K (cal/mol K): 27.324
Atomization energy at 0 K (kcal/mol): -1662.748875349
Atomization energy at 298.15 K (kcal/mol): -1674.302571057
Atomization enthalpy at 298.15 K (kcal/mol): -1684.379110579
Atomization free energy at 298.15 K (kcal/mol): -1542.096464901