Molecule SMILES: CC(C)Nc1cnno1
Rotational constants A, B, C (GHz): 4.37005, 0.92415, 0.8515
Dipole moment mu (Debye): 5.4043
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1390.6774
Zero-point vibrational energy (Hartree): 0.145991
Internal energy at 0 K (Hartree): -435.25323
Internal energy at 298.15 K (Hartree): -435.243935
Enthalpy at 298.15 K (Hartree): -435.242991
Free energy at 298.15 K (Hartree): -435.287845
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1694.745559259
Atomization energy at 298.15 K (kcal/mol): -1704.9099500411
Atomization enthalpy at 298.15 K (kcal/mol): -1714.985862054
Atomization free energy at 298.15 K (kcal/mol): -1572.9730452461