Molecule SMILES: c1c2c(co1)NCC=C2
Rotational constants A, B, C (GHz): 3.69742, 1.56277, 1.11986
Dipole moment mu (Debye): 1.6045
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1029.3848
Zero-point vibrational energy (Hartree): 0.127881
Internal energy at 0 K (Hartree): -400.776046
Internal energy at 298.15 K (Hartree): -400.769217
Enthalpy at 298.15 K (Hartree): -400.768273
Free energy at 298.15 K (Hartree): -400.807374
Heat capacity at 298.15 K (cal/mol K): 27.196
Atomization energy at 0 K (kcal/mol): -1693.201887119
Atomization energy at 298.15 K (kcal/mol): -1703.1378646251
Atomization enthalpy at 298.15 K (kcal/mol): -1712.027784628
Atomization free energy at 298.15 K (kcal/mol): -1583.353926633