Molecule SMILES: CC(O)CN1CC1(C)C
Rotational constants A, B, C (GHz): 3.2864, 0.848, 0.7714
Dipole moment mu (Debye): 2.1985
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1625.488
Zero-point vibrational energy (Hartree): 0.214632
Internal energy at 0 K (Hartree): -405.52939
Internal energy at 298.15 K (Hartree): -405.518478
Enthalpy at 298.15 K (Hartree): -405.517534
Free energy at 298.15 K (Hartree): -405.565648
Heat capacity at 298.15 K (cal/mol K): 40.669
Atomization energy at 0 K (kcal/mol): -2164.561547559
Atomization energy at 298.15 K (kcal/mol): -2179.04382777
Atomization enthalpy at 298.15 K (kcal/mol): -2192.677715813
Atomization free energy at 298.15 K (kcal/mol): -2004.323359355