Molecule SMILES: CC1CCNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.24693, 1.69865, 1.01334
Dipole moment mu (Debye): 5.6123
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1175.0013
Zero-point vibrational energy (Hartree): 0.16058
Internal energy at 0 K (Hartree): -419.241122
Internal energy at 298.15 K (Hartree): -419.232393
Enthalpy at 298.15 K (Hartree): -419.231448
Free energy at 298.15 K (Hartree): -419.27484
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1835.7518516311
Atomization energy at 298.15 K (kcal/mol): -1847.1605927601
Atomization enthalpy at 298.15 K (kcal/mol): -1857.828873269
Atomization free energy at 298.15 K (kcal/mol): -1707.039088078