Molecule SMILES: CC(C)Nc1cnoc1
Rotational constants A, B, C (GHz): 4.28759, 0.88882, 0.81565
Dipole moment mu (Debye): 4.1991
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1447.4445
Zero-point vibrational energy (Hartree): 0.159086
Internal energy at 0 K (Hartree): -419.195683
Internal energy at 298.15 K (Hartree): -419.186705
Enthalpy at 298.15 K (Hartree): -419.185761
Free energy at 298.15 K (Hartree): -419.229847
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -1807.23847018
Atomization energy at 298.15 K (kcal/mol): -1818.4909615681
Atomization enthalpy at 298.15 K (kcal/mol): -1829.159869586
Atomization free energy at 298.15 K (kcal/mol): -1678.805575641