Molecule SMILES: CC(=O)CC1(C)CN1
Rotational constants A, B, C (GHz): 3.51009, 1.39722, 1.2451
Dipole moment mu (Debye): 2.3846
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1053.7545
Zero-point vibrational energy (Hartree): 0.163401
Internal energy at 0 K (Hartree): -365.061042
Internal energy at 298.15 K (Hartree): -365.051924
Enthalpy at 298.15 K (Hartree): -365.05098
Free energy at 298.15 K (Hartree): -365.095256
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1775.202253203
Atomization energy at 298.15 K (kcal/mol): -1786.366893331
Atomization enthalpy at 298.15 K (kcal/mol): -1797.036428858
Atomization free energy at 298.15 K (kcal/mol): -1649.550478552