Molecule SMILES: c1ncn(n1)C2CC2
Rotational constants A, B, C (GHz): 6.22578, 1.48209, 1.32405
Dipole moment mu (Debye): 3.4169
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 918.3321
Zero-point vibrational energy (Hartree): 0.12172
Internal energy at 0 K (Hartree): -358.846983
Internal energy at 298.15 K (Hartree): -358.840397
Enthalpy at 298.15 K (Hartree): -358.839453
Free energy at 298.15 K (Hartree): -358.880003
Heat capacity at 298.15 K (cal/mol K): 24.086
Atomization energy at 0 K (kcal/mol): -1480.688434161
Atomization energy at 298.15 K (kcal/mol): -1489.887088592
Atomization enthalpy at 298.15 K (kcal/mol): -1498.184640099
Atomization free energy at 298.15 K (kcal/mol): -1380.669147142