Molecule SMILES: O=C1NC2C3CN3CC12
Rotational constants A, B, C (GHz): 3.1396, 1.57868, 1.42007
Dipole moment mu (Debye): 2.9762
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 952.2344
Zero-point vibrational energy (Hartree): 0.138947
Internal energy at 0 K (Hartree): -418.003453
Internal energy at 298.15 K (Hartree): -417.996546
Enthalpy at 298.15 K (Hartree): -417.995602
Free energy at 298.15 K (Hartree): -418.034928
Heat capacity at 298.15 K (cal/mol K): 27.519
Atomization energy at 0 K (kcal/mol): -1686.955035024
Atomization energy at 298.15 K (kcal/mol): -1697.7299920631
Atomization enthalpy at 298.15 K (kcal/mol): -1707.212908071
Atomization free energy at 298.15 K (kcal/mol): -1570.205730556