Molecule SMILES: CC(C)Nc1conn1
Rotational constants A, B, C (GHz): 4.33383, 0.90125, 0.83632
Dipole moment mu (Debye): 4.5295
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1410.0967
Zero-point vibrational energy (Hartree): 0.146721
Internal energy at 0 K (Hartree): -435.242651
Internal energy at 298.15 K (Hartree): -435.233746
Enthalpy at 298.15 K (Hartree): -435.232802
Free energy at 298.15 K (Hartree): -435.276901
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1688.1071415481
Atomization energy at 298.15 K (kcal/mol): -1698.5162608401
Atomization enthalpy at 298.15 K (kcal/mol): -1708.592172853
Atomization free energy at 298.15 K (kcal/mol): -1566.10558675