Molecule SMILES: CC1CC2(COC2=N)N1
Rotational constants A, B, C (GHz): 2.96546, 1.37169, 1.10988
Dipole moment mu (Debye): 1.3473
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1143.2281
Zero-point vibrational energy (Hartree): 0.160235
Internal energy at 0 K (Hartree): -419.188337
Internal energy at 298.15 K (Hartree): -419.179985
Enthalpy at 298.15 K (Hartree): -419.179041
Free energy at 298.15 K (Hartree): -419.221329
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1802.6287890661
Atomization energy at 298.15 K (kcal/mol): -1814.2741010881
Atomization enthalpy at 298.15 K (kcal/mol): -1824.943009106
Atomization free energy at 298.15 K (kcal/mol): -1673.4604539791