Molecule SMILES: N=C1CC2CC(=O)C2O1
Rotational constants A, B, C (GHz): 3.2893, 1.36875, 1.14731
Dipole moment mu (Debye): 3.2387
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1063.2672
Zero-point vibrational energy (Hartree): 0.12498
Internal energy at 0 K (Hartree): -437.908474
Internal energy at 298.15 K (Hartree): -437.901053
Enthalpy at 298.15 K (Hartree): -437.900109
Free energy at 298.15 K (Hartree): -437.941253
Heat capacity at 298.15 K (cal/mol K): 28.085
Atomization energy at 0 K (kcal/mol): -1639.6257962081
Atomization energy at 298.15 K (kcal/mol): -1649.189660877
Atomization enthalpy at 298.15 K (kcal/mol): -1658.07958088
Atomization free energy at 298.15 K (kcal/mol): -1530.4323276091