Molecule SMILES: CC(=O)N1CC(C1)O
Rotational constants A, B, C (GHz): 4.69376, 1.25465, 1.06868
Dipole moment mu (Debye): 3.6031
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1100.3476
Zero-point vibrational energy (Hartree): 0.140673
Internal energy at 0 K (Hartree): -401.011676
Internal energy at 298.15 K (Hartree): -401.002799
Enthalpy at 298.15 K (Hartree): -401.001854
Free energy at 298.15 K (Hartree): -401.04636
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1607.8914110601
Atomization energy at 298.15 K (kcal/mol): -1617.42954786
Atomization enthalpy at 298.15 K (kcal/mol): -1626.912463868
Atomization free energy at 298.15 K (kcal/mol): -1495.649503739