Molecule SMILES: CC1=NCC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.29778, 1.70823, 1.05136
Dipole moment mu (Debye): 1.6857
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1126.4251
Zero-point vibrational energy (Hartree): 0.137539
Internal energy at 0 K (Hartree): -418.058452
Internal energy at 298.15 K (Hartree): -418.050329
Enthalpy at 298.15 K (Hartree): -418.049384
Free energy at 298.15 K (Hartree): -418.091213
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1721.467402515
Atomization energy at 298.15 K (kcal/mol): -1731.47930861
Atomization enthalpy at 298.15 K (kcal/mol): -1740.961597109
Atomization free energy at 298.15 K (kcal/mol): -1605.525074621