Molecule SMILES: CCC(O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.7352, 1.05383, 0.8468
Dipole moment mu (Debye): 3.0512
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1431.166
Zero-point vibrational energy (Hartree): 0.193038
Internal energy at 0 K (Hartree): -441.453809
Internal energy at 298.15 K (Hartree): -441.443336
Enthalpy at 298.15 K (Hartree): -441.442392
Free energy at 298.15 K (Hartree): -441.489615
Heat capacity at 298.15 K (cal/mol K): 38.396
Atomization energy at 0 K (kcal/mol): -1980.8005569811
Atomization energy at 298.15 K (kcal/mol): -1993.780580646
Atomization enthalpy at 298.15 K (kcal/mol): -2006.228476679
Atomization free energy at 298.15 K (kcal/mol): -1833.393672809