Molecule SMILES: CCC1(C)CN(C)C1=O
Rotational constants A, B, C (GHz): 2.56316, 1.20129, 1.07408
Dipole moment mu (Debye): 3.3287
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1295.0906
Zero-point vibrational energy (Hartree): 0.192768
Internal energy at 0 K (Hartree): -404.385723
Internal energy at 298.15 K (Hartree): -404.37527
Enthalpy at 298.15 K (Hartree): -404.374326
Free energy at 298.15 K (Hartree): -404.421041
Heat capacity at 298.15 K (cal/mol K): 37.51
Atomization energy at 0 K (kcal/mol): -2074.75183197
Atomization energy at 298.15 K (kcal/mol): -2087.7450333241
Atomization enthalpy at 298.15 K (kcal/mol): -2100.192929357
Atomization free energy at 298.15 K (kcal/mol): -1927.2947470781