Molecule SMILES: CC(CO)N1CC1(C)C
Rotational constants A, B, C (GHz): 2.3018, 1.14332, 1.01146
Dipole moment mu (Debye): 2.7738
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1371.1459
Zero-point vibrational energy (Hartree): 0.215048
Internal energy at 0 K (Hartree): -405.528315
Internal energy at 298.15 K (Hartree): -405.517583
Enthalpy at 298.15 K (Hartree): -405.516638
Free energy at 298.15 K (Hartree): -405.563629
Heat capacity at 298.15 K (cal/mol K): 40.425
Atomization energy at 0 K (kcal/mol): -2163.886975384
Atomization energy at 298.15 K (kcal/mol): -2178.482207215
Atomization enthalpy at 298.15 K (kcal/mol): -2192.115467749
Atomization free energy at 298.15 K (kcal/mol): -2003.056418684