Molecule SMILES: CC(C)(C)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.36979, 1.26618, 1.10008
Dipole moment mu (Debye): 3.0739
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1271.8299
Zero-point vibrational energy (Hartree): 0.216045
Internal energy at 0 K (Hartree): -405.525609
Internal energy at 298.15 K (Hartree): -405.515276
Enthalpy at 298.15 K (Hartree): -405.514332
Free energy at 298.15 K (Hartree): -405.559981
Heat capacity at 298.15 K (cal/mol K): 40.384
Atomization energy at 0 K (kcal/mol): -2162.18893603
Atomization energy at 298.15 K (kcal/mol): -2177.0345439521
Atomization enthalpy at 298.15 K (kcal/mol): -2190.668431995
Atomization free energy at 298.15 K (kcal/mol): -2000.7672658521