Molecule SMILES: c1c2c(c[nH]1)NCC=C2
Rotational constants A, B, C (GHz): 3.64769, 1.57017, 1.12409
Dipole moment mu (Debye): 1.828
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1043.9973
Zero-point vibrational energy (Hartree): 0.140409
Internal energy at 0 K (Hartree): -380.90892
Internal energy at 298.15 K (Hartree): -380.901924
Enthalpy at 298.15 K (Hartree): -380.90098
Free energy at 298.15 K (Hartree): -380.94004
Heat capacity at 298.15 K (cal/mol K): 28.555
Atomization energy at 0 K (kcal/mol): -1764.31057949
Atomization energy at 298.15 K (kcal/mol): -1775.030315737
Atomization enthalpy at 298.15 K (kcal/mol): -1784.513231745
Atomization free energy at 298.15 K (kcal/mol): -1647.594532999