Molecule SMILES: O=CN1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.61776, 1.97281, 1.41303
Dipole moment mu (Debye): 5.9564
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 837.4993
Zero-point vibrational energy (Hartree): 0.095258
Internal energy at 0 K (Hartree): -398.607084
Internal energy at 298.15 K (Hartree): -398.600326
Enthalpy at 298.15 K (Hartree): -398.599381
Free energy at 298.15 K (Hartree): -398.638409
Heat capacity at 298.15 K (cal/mol K): 24.373
Atomization energy at 0 K (kcal/mol): -1354.69152956
Atomization energy at 298.15 K (kcal/mol): -1362.005146955
Atomization enthalpy at 298.15 K (kcal/mol): -1369.116078943
Atomization free energy at 298.15 K (kcal/mol): -1267.0837430521