Molecule SMILES: N=C1OCC2C3CC12N3
Rotational constants A, B, C (GHz): 2.95204, 1.7874, 1.3667
Dipole moment mu (Debye): 3.8463
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 949.0651
Zero-point vibrational energy (Hartree): 0.139116
Internal energy at 0 K (Hartree): -417.915073
Internal energy at 298.15 K (Hartree): -417.908484
Enthalpy at 298.15 K (Hartree): -417.90754
Free energy at 298.15 K (Hartree): -417.945921
Heat capacity at 298.15 K (cal/mol K): 27.081
Atomization energy at 0 K (kcal/mol): -1631.495789604
Atomization energy at 298.15 K (kcal/mol): -1642.470294505
Atomization enthalpy at 298.15 K (kcal/mol): -1651.953210513
Atomization free energy at 298.15 K (kcal/mol): -1514.353036993