Molecule SMILES: CC1(CC(=O)C=O)CN1
Rotational constants A, B, C (GHz): 2.48337, 1.36946, 1.06232
Dipole moment mu (Debye): 3.185
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1173.8736
Zero-point vibrational energy (Hartree): 0.145171
Internal energy at 0 K (Hartree): -439.077272
Internal energy at 298.15 K (Hartree): -439.067894
Enthalpy at 298.15 K (Hartree): -439.06695
Free energy at 298.15 K (Hartree): -439.111831
Heat capacity at 298.15 K (cal/mol K): 33.763
Atomization energy at 0 K (kcal/mol): -1745.2054404761
Atomization energy at 298.15 K (kcal/mol): -1755.3183755201
Atomization enthalpy at 298.15 K (kcal/mol): -1765.3942875331
Atomization free energy at 298.15 K (kcal/mol): -1623.757976125