Molecule SMILES: C1CNC2=C1C(=O)NC2
Rotational constants A, B, C (GHz): 3.11352, 1.52654, 1.04943
Dipole moment mu (Debye): 5.1795
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1099.496
Zero-point vibrational energy (Hartree): 0.139648
Internal energy at 0 K (Hartree): -418.05761
Internal energy at 298.15 K (Hartree): -418.050102
Enthalpy at 298.15 K (Hartree): -418.049158
Free energy at 298.15 K (Hartree): -418.089563
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1720.9390399371
Atomization energy at 298.15 K (kcal/mol): -1731.3368640671
Atomization enthalpy at 298.15 K (kcal/mol): -1740.819780075
Atomization free energy at 298.15 K (kcal/mol): -1604.489684771