Molecule SMILES: CCc1c(noc1N)C
Rotational constants A, B, C (GHz): 1.86325, 1.75463, 0.9748
Dipole moment mu (Debye): 3.6623
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1240.9368
Zero-point vibrational energy (Hartree): 0.15855
Internal energy at 0 K (Hartree): -419.222734
Internal energy at 298.15 K (Hartree): -419.213067
Enthalpy at 298.15 K (Hartree): -419.212123
Free energy at 298.15 K (Hartree): -419.25807
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1824.213216139
Atomization energy at 298.15 K (kcal/mol): -1835.0333538261
Atomization enthalpy at 298.15 K (kcal/mol): -1845.7022618441
Atomization free energy at 298.15 K (kcal/mol): -1696.515762148