Molecule SMILES: O=C1CC2(NC12)C1CN1
Rotational constants A, B, C (GHz): 3.87608, 1.10714, 0.99004
Dipole moment mu (Debye): 2.4344
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1195.8816
Zero-point vibrational energy (Hartree): 0.136376
Internal energy at 0 K (Hartree): -417.94257
Internal energy at 298.15 K (Hartree): -417.934744
Enthalpy at 298.15 K (Hartree): -417.9338
Free energy at 298.15 K (Hartree): -417.97553
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1648.750404577
Atomization energy at 298.15 K (kcal/mol): -1658.948680845
Atomization enthalpy at 298.15 K (kcal/mol): -1668.431596853
Atomization free energy at 298.15 K (kcal/mol): -1532.932950974