Molecule SMILES: c1c(nn(n1)C2CC2)N
Rotational constants A, B, C (GHz): 5.49711, 1.00805, 0.91501
Dipole moment mu (Debye): 1.2296
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1281.4671
Zero-point vibrational energy (Hartree): 0.138371
Internal energy at 0 K (Hartree): -414.175369
Internal energy at 298.15 K (Hartree): -414.167376
Enthalpy at 298.15 K (Hartree): -414.166432
Free energy at 298.15 K (Hartree): -414.208958
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1633.958762429
Atomization energy at 298.15 K (kcal/mol): -1644.051617185
Atomization enthalpy at 298.15 K (kcal/mol): -1653.534533193
Atomization free energy at 298.15 K (kcal/mol): -1518.175821821