Molecule SMILES: CC(C)c1ncon1
Rotational constants A, B, C (GHz): 4.45221, 1.5641, 1.2569
Dipole moment mu (Debye): 1.0688
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 968.9935
Zero-point vibrational energy (Hartree): 0.130835
Internal energy at 0 K (Hartree): -379.934711
Internal energy at 298.15 K (Hartree): -379.927096
Enthalpy at 298.15 K (Hartree): -379.926152
Free energy at 298.15 K (Hartree): -379.9671
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1547.666862294
Atomization energy at 298.15 K (kcal/mol): -1557.108362708
Atomization enthalpy at 298.15 K (kcal/mol): -1565.99891022
Atomization free energy at 298.15 K (kcal/mol): -1440.6182194571