Molecule SMILES: CC(CO)N1CC1
Rotational constants A, B, C (GHz): 4.06843, 2.01535, 1.60532
Dipole moment mu (Debye): 2.567
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 831.1898
Zero-point vibrational energy (Hartree): 0.159682
Internal energy at 0 K (Hartree): -326.943546
Internal energy at 298.15 K (Hartree): -326.93575
Enthalpy at 298.15 K (Hartree): -326.934806
Free energy at 298.15 K (Hartree): -326.975273
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1605.3205066871
Atomization energy at 298.15 K (kcal/mol): -1616.42553346
Atomization enthalpy at 298.15 K (kcal/mol): -1626.502700491
Atomization free energy at 298.15 K (kcal/mol): -1487.2352355581