Molecule SMILES: NC(=O)N1CC1C1CN1
Rotational constants A, B, C (GHz): 3.27951, 1.12321, 0.91815
Dipole moment mu (Debye): 3.5057
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1273.7508
Zero-point vibrational energy (Hartree): 0.14834
Internal energy at 0 K (Hartree): -435.243393
Internal energy at 298.15 K (Hartree): -435.234575
Enthalpy at 298.15 K (Hartree): -435.23363
Free energy at 298.15 K (Hartree): -435.277692
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1688.572753226
Atomization energy at 298.15 K (kcal/mol): -1699.036465801
Atomization enthalpy at 298.15 K (kcal/mol): -1709.111750305
Atomization free energy at 298.15 K (kcal/mol): -1566.601946369