Molecule SMILES: CC(C)(C)c1ncon1
Rotational constants A, B, C (GHz): 3.13074, 1.25317, 1.11556
Dipole moment mu (Debye): 1.1286
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1171.4025
Zero-point vibrational energy (Hartree): 0.158478
Internal energy at 0 K (Hartree): -419.224335
Internal energy at 298.15 K (Hartree): -419.215405
Enthalpy at 298.15 K (Hartree): -419.214461
Free energy at 298.15 K (Hartree): -419.257934
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1825.217858048
Atomization energy at 298.15 K (kcal/mol): -1836.500469868
Atomization enthalpy at 298.15 K (kcal/mol): -1847.169377886
Atomization free energy at 298.15 K (kcal/mol): -1696.430420924