Molecule SMILES: CCc1c(coc1N)N
Rotational constants A, B, C (GHz): 1.92649, 1.70627, 0.9681
Dipole moment mu (Debye): 2.0046
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1236.0938
Zero-point vibrational energy (Hartree): 0.159257
Internal energy at 0 K (Hartree): -419.233287
Internal energy at 298.15 K (Hartree): -419.223334
Enthalpy at 298.15 K (Hartree): -419.222389
Free energy at 298.15 K (Hartree): -419.268624
Heat capacity at 298.15 K (cal/mol K): 36.072
Atomization energy at 0 K (kcal/mol): -1830.8353186161
Atomization energy at 298.15 K (kcal/mol): -1841.4759887291
Atomization enthalpy at 298.15 K (kcal/mol): -1852.1442692381
Atomization free energy at 298.15 K (kcal/mol): -1703.138492134