Molecule SMILES: CC(C)Nc1ncon1
Rotational constants A, B, C (GHz): 4.34764, 0.93675, 0.85665
Dipole moment mu (Debye): 1.7813
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1384.4317
Zero-point vibrational energy (Hartree): 0.147896
Internal energy at 0 K (Hartree): -435.276002
Internal energy at 298.15 K (Hartree): -435.267172
Enthalpy at 298.15 K (Hartree): -435.266227
Free energy at 298.15 K (Hartree): -435.3101
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1709.035194207
Atomization energy at 298.15 K (kcal/mol): -1719.4913766741
Atomization enthalpy at 298.15 K (kcal/mol): -1729.566661178
Atomization free energy at 298.15 K (kcal/mol): -1586.938258041