Molecule SMILES: CC(C)(C)c1cnno1
Rotational constants A, B, C (GHz): 3.15204, 1.22695, 1.09822
Dipole moment mu (Debye): 4.1621
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1181.8978
Zero-point vibrational energy (Hartree): 0.157431
Internal energy at 0 K (Hartree): -419.202633
Internal energy at 298.15 K (Hartree): -419.193539
Enthalpy at 298.15 K (Hartree): -419.192595
Free energy at 298.15 K (Hartree): -419.236403
Heat capacity at 298.15 K (cal/mol K): 34.066
Atomization energy at 0 K (kcal/mol): -1811.59965773
Atomization energy at 298.15 K (kcal/mol): -1822.7793580741
Atomization enthalpy at 298.15 K (kcal/mol): -1833.448266092
Atomization free energy at 298.15 K (kcal/mol): -1682.9195246451