Molecule SMILES: O=C1NC2CC3CN1C23
Rotational constants A, B, C (GHz): 3.02428, 1.94418, 1.51143
Dipole moment mu (Debye): 4.5592
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 888.525
Zero-point vibrational energy (Hartree): 0.140094
Internal energy at 0 K (Hartree): -418.013121
Internal energy at 298.15 K (Hartree): -418.006727
Enthalpy at 298.15 K (Hartree): -418.005782
Free energy at 298.15 K (Hartree): -418.043822
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1693.0217920361
Atomization energy at 298.15 K (kcal/mol): -1704.1186611921
Atomization enthalpy at 298.15 K (kcal/mol): -1713.600949691
Atomization free energy at 298.15 K (kcal/mol): -1575.786795602