Molecule SMILES: CCc1coc(c1N)N
Rotational constants A, B, C (GHz): 2.9251, 1.23241, 0.93255
Dipole moment mu (Debye): 1.0122
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1286.3281
Zero-point vibrational energy (Hartree): 0.160176
Internal energy at 0 K (Hartree): -419.23459
Internal energy at 298.15 K (Hartree): -419.225208
Enthalpy at 298.15 K (Hartree): -419.224264
Free energy at 298.15 K (Hartree): -419.268455
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1831.6529628431
Atomization energy at 298.15 K (kcal/mol): -1842.651940595
Atomization enthalpy at 298.15 K (kcal/mol): -1853.3208486131
Atomization free energy at 298.15 K (kcal/mol): -1703.0324431131