Molecule SMILES: NC(=O)C1(N)CN2CC12
Rotational constants A, B, C (GHz): 2.70196, 1.53492, 1.24528
Dipole moment mu (Debye): 3.3099
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1047.7445
Zero-point vibrational energy (Hartree): 0.148879
Internal energy at 0 K (Hartree): -435.243989
Internal energy at 298.15 K (Hartree): -435.235548
Enthalpy at 298.15 K (Hartree): -435.234603
Free energy at 298.15 K (Hartree): -435.276824
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1688.94674859
Atomization energy at 298.15 K (kcal/mol): -1699.647032058
Atomization enthalpy at 298.15 K (kcal/mol): -1709.722316562
Atomization free energy at 298.15 K (kcal/mol): -1566.057268557