Molecule SMILES: O=C1CNC2CNC12
Rotational constants A, B, C (GHz): 3.51812, 2.15041, 1.57781
Dipole moment mu (Debye): 2.9666
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 814.9239
Zero-point vibrational energy (Hartree): 0.133123
Internal energy at 0 K (Hartree): -379.902468
Internal energy at 298.15 K (Hartree): -379.895702
Enthalpy at 298.15 K (Hartree): -379.894758
Free energy at 298.15 K (Hartree): -379.933675
Heat capacity at 298.15 K (cal/mol K): 25.778
Atomization energy at 0 K (kcal/mol): -1527.434089607
Atomization energy at 298.15 K (kcal/mol): -1537.408345162
Atomization enthalpy at 298.15 K (kcal/mol): -1546.298892674
Atomization free energy at 298.15 K (kcal/mol): -1419.643731132