Molecule SMILES: CC(O)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.66872, 1.69449, 1.43777
Dipole moment mu (Debye): 1.5761
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1019.939
Zero-point vibrational energy (Hartree): 0.185922
Internal energy at 0 K (Hartree): -366.233751
Internal energy at 298.15 K (Hartree): -366.223927
Enthalpy at 298.15 K (Hartree): -366.222982
Free energy at 298.15 K (Hartree): -366.267712
Heat capacity at 298.15 K (cal/mol K): 36.295
Atomization energy at 0 K (kcal/mol): -1883.23608517
Atomization energy at 298.15 K (kcal/mol): -1895.734809432
Atomization enthalpy at 298.15 K (kcal/mol): -1907.58970946
Atomization free energy at 298.15 K (kcal/mol): -1744.05458897