Molecule SMILES: O=C1CN2CC2C(=O)C1
Rotational constants A, B, C (GHz): 2.3991, 1.70301, 1.14411
Dipole moment mu (Debye): 2.434
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1042.8387
Zero-point vibrational energy (Hartree): 0.124182
Internal energy at 0 K (Hartree): -437.897007
Internal energy at 298.15 K (Hartree): -437.889359
Enthalpy at 298.15 K (Hartree): -437.888415
Free energy at 298.15 K (Hartree): -437.930313
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1632.430150505
Atomization energy at 298.15 K (kcal/mol): -1641.851570631
Atomization enthalpy at 298.15 K (kcal/mol): -1650.741490634
Atomization free energy at 298.15 K (kcal/mol): -1523.567379149