Molecule SMILES: C1C2C1N1CC1C1CN21
Rotational constants A, B, C (GHz): 2.39228, 2.27892, 1.51039
Dipole moment mu (Debye): 1.2907
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 921.8906
Zero-point vibrational energy (Hartree): 0.16235
Internal energy at 0 K (Hartree): -381.987604
Internal energy at 298.15 K (Hartree): -381.980951
Enthalpy at 298.15 K (Hartree): -381.980007
Free energy at 298.15 K (Hartree): -382.018102
Heat capacity at 298.15 K (cal/mol K): 28.667
Atomization energy at 0 K (kcal/mol): -1813.342877732
Atomization energy at 298.15 K (kcal/mol): -1826.0549550541
Atomization enthalpy at 298.15 K (kcal/mol): -1836.723863072
Atomization free energy at 298.15 K (kcal/mol): -1682.865558871