Molecule SMILES: CCC(C)(O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.42244, 1.21341, 1.14292
Dipole moment mu (Debye): 2.8228
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1281.1143
Zero-point vibrational energy (Hartree): 0.215009
Internal energy at 0 K (Hartree): -405.533212
Internal energy at 298.15 K (Hartree): -405.522309
Enthalpy at 298.15 K (Hartree): -405.521365
Free energy at 298.15 K (Hartree): -405.568512
Heat capacity at 298.15 K (cal/mol K): 41.416
Atomization energy at 0 K (kcal/mol): -2166.9598869571
Atomization energy at 298.15 K (kcal/mol): -2181.4478147491
Atomization enthalpy at 298.15 K (kcal/mol): -2195.081702792
Atomization free energy at 298.15 K (kcal/mol): -2006.120545131