Molecule SMILES: CC12C3CC1OC(=N)N23
Rotational constants A, B, C (GHz): 2.84898, 1.69942, 1.50967
Dipole moment mu (Debye): 4.2373
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 951.6263
Zero-point vibrational energy (Hartree): 0.137356
Internal energy at 0 K (Hartree): -417.985674
Internal energy at 298.15 K (Hartree): -417.97851
Enthalpy at 298.15 K (Hartree): -417.977566
Free energy at 298.15 K (Hartree): -418.01708
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1675.7985525131
Atomization energy at 298.15 K (kcal/mol): -1686.4122397391
Atomization enthalpy at 298.15 K (kcal/mol): -1695.8951557471
Atomization free energy at 298.15 K (kcal/mol): -1559.0059499241