Molecule SMILES: CC(CO)N1CC1C
Rotational constants A, B, C (GHz): 2.95086, 1.45183, 1.2395
Dipole moment mu (Debye): 2.8143
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1100.9781
Zero-point vibrational energy (Hartree): 0.187476
Internal energy at 0 K (Hartree): -366.23373
Internal energy at 298.15 K (Hartree): -366.224428
Enthalpy at 298.15 K (Hartree): -366.223484
Free energy at 298.15 K (Hartree): -366.267522
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -1883.222907481
Atomization energy at 298.15 K (kcal/mol): -1896.049191441
Atomization enthalpy at 298.15 K (kcal/mol): -1907.904718978
Atomization free energy at 298.15 K (kcal/mol): -1743.93536226