Molecule SMILES: CN1CCN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.07209, 1.37445, 0.97136
Dipole moment mu (Debye): 5.6548
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1200.8232
Zero-point vibrational energy (Hartree): 0.149077
Internal energy at 0 K (Hartree): -435.311575
Internal energy at 298.15 K (Hartree): -435.3026
Enthalpy at 298.15 K (Hartree): -435.301656
Free energy at 298.15 K (Hartree): -435.345722
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1731.357571864
Atomization energy at 298.15 K (kcal/mol): -1741.722765526
Atomization enthalpy at 298.15 K (kcal/mol): -1751.798677539
Atomization free energy at 298.15 K (kcal/mol): -1609.291383639