Molecule SMILES: CC1NC1(C)C(C)=O
Rotational constants A, B, C (GHz): 3.22106, 1.56218, 1.30828
Dipole moment mu (Debye): 2.6152
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1031.6833
Zero-point vibrational energy (Hartree): 0.163226
Internal energy at 0 K (Hartree): -365.072885
Internal energy at 298.15 K (Hartree): -365.0636
Enthalpy at 298.15 K (Hartree): -365.062656
Free energy at 298.15 K (Hartree): -365.106541
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1782.63384229
Atomization energy at 298.15 K (kcal/mol): -1793.6936884151
Atomization enthalpy at 298.15 K (kcal/mol): -1804.363223942
Atomization free energy at 298.15 K (kcal/mol): -1656.631917617