Molecule SMILES: CC(=O)c1ncco1
Rotational constants A, B, C (GHz): 4.9869, 1.67654, 1.26445
Dipole moment mu (Debye): 2.6247
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 898.278
Zero-point vibrational energy (Hartree): 0.095573
Internal energy at 0 K (Hartree): -398.650504
Internal energy at 298.15 K (Hartree): -398.643459
Enthalpy at 298.15 K (Hartree): -398.642515
Free energy at 298.15 K (Hartree): -398.682446
Heat capacity at 298.15 K (cal/mol K): 24.619
Atomization energy at 0 K (kcal/mol): -1381.93797034
Atomization energy at 298.15 K (kcal/mol): -1389.071492652
Atomization enthalpy at 298.15 K (kcal/mol): -1396.183052149
Atomization free energy at 298.15 K (kcal/mol): -1294.717356885