Molecule SMILES: O=CC12CC(N1)C1NC21
Rotational constants A, B, C (GHz): 3.29048, 1.49488, 1.30235
Dipole moment mu (Debye): 2.6659
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 992.3751
Zero-point vibrational energy (Hartree): 0.137476
Internal energy at 0 K (Hartree): -417.928623
Internal energy at 298.15 K (Hartree): -417.92156
Enthalpy at 298.15 K (Hartree): -417.920615
Free energy at 298.15 K (Hartree): -417.960467
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1639.9985365541
Atomization energy at 298.15 K (kcal/mol): -1650.675602189
Atomization enthalpy at 298.15 K (kcal/mol): -1660.157890688
Atomization free energy at 298.15 K (kcal/mol): -1523.4807829071