Molecule SMILES: c1c[nH]c2c1NCC=C2
Rotational constants A, B, C (GHz): 3.64306, 1.59567, 1.13766
Dipole moment mu (Debye): 1.8963
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.1706
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1035.8683
Zero-point vibrational energy (Hartree): 0.140199
Internal energy at 0 K (Hartree): -380.909905
Internal energy at 298.15 K (Hartree): -380.902914
Enthalpy at 298.15 K (Hartree): -380.90197
Free energy at 298.15 K (Hartree): -380.940976
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1764.928675855
Atomization energy at 298.15 K (kcal/mol): -1775.651549647
Atomization enthalpy at 298.15 K (kcal/mol): -1785.134465655
Atomization free energy at 298.15 K (kcal/mol): -1648.181881423