Molecule SMILES: C1C2CC3(COC=N3)C12
Rotational constants A, B, C (GHz): 4.04698, 1.32211, 1.21924
Dipole moment mu (Debye): 1.5198
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1055.013
Zero-point vibrational energy (Hartree): 0.149733
Internal energy at 0 K (Hartree): -401.931486
Internal energy at 298.15 K (Hartree): -401.924296
Enthalpy at 298.15 K (Hartree): -401.923352
Free energy at 298.15 K (Hartree): -401.963566
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1790.3992661651
Atomization energy at 298.15 K (kcal/mol): -1801.8858184101
Atomization enthalpy at 298.15 K (kcal/mol): -1811.961730423
Atomization free energy at 298.15 K (kcal/mol): -1667.6522306751