Molecule SMILES: CC(O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.55391, 2.49974, 1.80576
Dipole moment mu (Debye): 2.6786
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 772.3621
Zero-point vibrational energy (Hartree): 0.159009
Internal energy at 0 K (Hartree): -326.954728
Internal energy at 298.15 K (Hartree): -326.946554
Enthalpy at 298.15 K (Hartree): -326.94561
Free energy at 298.15 K (Hartree): -326.986558
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1612.337312325
Atomization energy at 298.15 K (kcal/mol): -1623.205140696
Atomization enthalpy at 298.15 K (kcal/mol): -1633.282307727
Atomization free energy at 298.15 K (kcal/mol): -1494.316674623