Molecule SMILES: c1[nH]c2c(n1)NCC2
Rotational constants A, B, C (GHz): 4.80608, 2.09933, 1.4993
Dipole moment mu (Debye): 3.526
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 802.7028
Zero-point vibrational energy (Hartree): 0.123839
Internal energy at 0 K (Hartree): -358.867811
Internal energy at 298.15 K (Hartree): -358.861699
Enthalpy at 298.15 K (Hartree): -358.860754
Free energy at 298.15 K (Hartree): -358.897885
Heat capacity at 298.15 K (cal/mol K): 23.914
Atomization energy at 0 K (kcal/mol): -1493.758191613
Atomization energy at 298.15 K (kcal/mol): -1503.25428531
Atomization enthalpy at 298.15 K (kcal/mol): -1511.551209308
Atomization free energy at 298.15 K (kcal/mol): -1391.89026308