Molecule SMILES: OC12CC1N(C2)C=O
Rotational constants A, B, C (GHz): 5.59366, 1.3667, 1.23302
Dipole moment mu (Debye): 4.1155
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 957.0898
Zero-point vibrational energy (Hartree): 0.118266
Internal energy at 0 K (Hartree): -399.77348
Internal energy at 298.15 K (Hartree): -399.766119
Enthalpy at 298.15 K (Hartree): -399.765175
Free energy at 298.15 K (Hartree): -399.805201
Heat capacity at 298.15 K (cal/mol K): 27.332
Atomization energy at 0 K (kcal/mol): -1458.76389721
Atomization energy at 298.15 K (kcal/mol): -1467.476232166
Atomization enthalpy at 298.15 K (kcal/mol): -1475.773783673
Atomization free energy at 298.15 K (kcal/mol): -1358.0336424941