Molecule SMILES: c1[nH]c2c(n1)NCC=C2
Rotational constants A, B, C (GHz): 3.72442, 1.63655, 1.15876
Dipole moment mu (Debye): 2.5375
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.163
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1003.7161
Zero-point vibrational energy (Hartree): 0.129004
Internal energy at 0 K (Hartree): -396.973348
Internal energy at 298.15 K (Hartree): -396.966557
Enthalpy at 298.15 K (Hartree): -396.965613
Free energy at 298.15 K (Hartree): -397.004323
Heat capacity at 298.15 K (cal/mol K): 27.255
Atomization energy at 0 K (kcal/mol): -1656.135557998
Atomization energy at 298.15 K (kcal/mol): -1666.0947533371
Atomization enthalpy at 298.15 K (kcal/mol): -1674.98467334
Atomization free energy at 298.15 K (kcal/mol): -1545.705896669