Molecule SMILES: CC(C1CC1)N(C)C=O
Rotational constants A, B, C (GHz): 2.49129, 1.05092, 0.91007
Dipole moment mu (Debye): 4.0078
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1407.1457
Zero-point vibrational energy (Hartree): 0.193098
Internal energy at 0 K (Hartree): -404.362913
Internal energy at 298.15 K (Hartree): -404.352662
Enthalpy at 298.15 K (Hartree): -404.351718
Free energy at 298.15 K (Hartree): -404.39893
Heat capacity at 298.15 K (cal/mol K): 37.011
Atomization energy at 0 K (kcal/mol): -2060.43835168
Atomization energy at 298.15 K (kcal/mol): -2073.5583098521
Atomization enthalpy at 298.15 K (kcal/mol): -2086.006205885
Atomization free energy at 298.15 K (kcal/mol): -1913.4198955791