Molecule SMILES: c1c2c(ncn1)NCC2
Rotational constants A, B, C (GHz): 3.81446, 1.59396, 1.14601
Dipole moment mu (Debye): 4.0109
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1014.9378
Zero-point vibrational energy (Hartree): 0.129769
Internal energy at 0 K (Hartree): -397.002444
Internal energy at 298.15 K (Hartree): -396.995896
Enthalpy at 298.15 K (Hartree): -396.994952
Free energy at 298.15 K (Hartree): -397.033356
Heat capacity at 298.15 K (cal/mol K): 25.792
Atomization energy at 0 K (kcal/mol): -1674.3935598621
Atomization energy at 298.15 K (kcal/mol): -1684.5052398881
Atomization enthalpy at 298.15 K (kcal/mol): -1693.395159891
Atomization free energy at 298.15 K (kcal/mol): -1563.9243654661