Molecule SMILES: CC(CO)N1CC(O)C1
Rotational constants A, B, C (GHz): 2.85159, 0.99923, 0.87956
Dipole moment mu (Debye): 1.8271
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1412.8643
Zero-point vibrational energy (Hartree): 0.193338
Internal energy at 0 K (Hartree): -441.450934
Internal energy at 298.15 K (Hartree): -441.441079
Enthalpy at 298.15 K (Hartree): -441.440135
Free energy at 298.15 K (Hartree): -441.485798
Heat capacity at 298.15 K (cal/mol K): 36.907
Atomization energy at 0 K (kcal/mol): -1978.9964686061
Atomization energy at 298.15 K (kcal/mol): -1992.364292833
Atomization enthalpy at 298.15 K (kcal/mol): -2004.812188866
Atomization free energy at 298.15 K (kcal/mol): -1830.998470956