Molecule SMILES: CCC(O)(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.33309, 1.29268, 1.06284
Dipole moment mu (Debye): 3.6033
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1232.8695
Zero-point vibrational energy (Hartree): 0.168076
Internal energy at 0 K (Hartree): -440.263139
Internal energy at 298.15 K (Hartree): -440.252912
Enthalpy at 298.15 K (Hartree): -440.251968
Free energy at 298.15 K (Hartree): -440.298508
Heat capacity at 298.15 K (cal/mol K): 36.781
Atomization energy at 0 K (kcal/mol): -1861.4960358651
Atomization energy at 298.15 K (kcal/mol): -1872.853321256
Atomization enthalpy at 298.15 K (kcal/mol): -1884.115225279
Atomization free energy at 298.15 K (kcal/mol): -1727.185892032