Molecule SMILES: CC1=CNC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.30811, 1.46005, 1.08049
Dipole moment mu (Debye): 4.2497
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1099.7123
Zero-point vibrational energy (Hartree): 0.137504
Internal energy at 0 K (Hartree): -418.033862
Internal energy at 298.15 K (Hartree): -418.025955
Enthalpy at 298.15 K (Hartree): -418.025011
Free energy at 298.15 K (Hartree): -418.066387
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1706.036956205
Atomization energy at 298.15 K (kcal/mol): -1716.184404244
Atomization enthalpy at 298.15 K (kcal/mol): -1725.667320252
Atomization free energy at 298.15 K (kcal/mol): -1589.946536187