Molecule SMILES: CC(C)Nc1cnco1
Rotational constants A, B, C (GHz): 4.2298, 0.91271, 0.89983
Dipole moment mu (Debye): 3.1271
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1388.2682
Zero-point vibrational energy (Hartree): 0.159595
Internal energy at 0 K (Hartree): -419.238277
Internal energy at 298.15 K (Hartree): -419.229255
Enthalpy at 298.15 K (Hartree): -419.228311
Free energy at 298.15 K (Hartree): -419.273181
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1833.966588526
Atomization energy at 298.15 K (kcal/mol): -1845.1914695181
Atomization enthalpy at 298.15 K (kcal/mol): -1855.860377536
Atomization free energy at 298.15 K (kcal/mol): -1705.9980506471