Molecule SMILES: CC(C)c1nnon1
Rotational constants A, B, C (GHz): 4.49047, 1.55763, 1.25927
Dipole moment mu (Debye): 2.9153
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.314
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 954.1034
Zero-point vibrational energy (Hartree): 0.117799
Internal energy at 0 K (Hartree): -395.938642
Internal energy at 298.15 K (Hartree): -395.93104
Enthalpy at 298.15 K (Hartree): -395.930096
Free energy at 298.15 K (Hartree): -395.971143
Heat capacity at 298.15 K (cal/mol K): 27.094
Atomization energy at 0 K (kcal/mol): -1401.529428829
Atomization energy at 298.15 K (kcal/mol): -1410.089906607
Atomization enthalpy at 298.15 K (kcal/mol): -1418.387458114
Atomization free energy at 298.15 K (kcal/mol): -1300.928440967