Molecule SMILES: CC(=O)CC(=O)C1CN1
Rotational constants A, B, C (GHz): 3.1825, 0.99129, 0.88067
Dipole moment mu (Debye): 2.4925
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1366.5027
Zero-point vibrational energy (Hartree): 0.145705
Internal energy at 0 K (Hartree): -439.097273
Internal energy at 298.15 K (Hartree): -439.087731
Enthalpy at 298.15 K (Hartree): -439.086787
Free energy at 298.15 K (Hartree): -439.133351
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1757.756247985
Atomization energy at 298.15 K (kcal/mol): -1767.7662715531
Atomization enthalpy at 298.15 K (kcal/mol): -1777.842183566
Atomization free energy at 298.15 K (kcal/mol): -1637.261969805