Molecule SMILES: O=C1CC(=O)C2(CN2)C1
Rotational constants A, B, C (GHz): 2.96008, 1.41111, 1.04322
Dipole moment mu (Debye): 1.4236
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1106.1999
Zero-point vibrational energy (Hartree): 0.12376
Internal energy at 0 K (Hartree): -437.909821
Internal energy at 298.15 K (Hartree): -437.901873
Enthalpy at 298.15 K (Hartree): -437.900929
Free energy at 298.15 K (Hartree): -437.943989
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1640.4710508311
Atomization energy at 298.15 K (kcal/mol): -1649.704218257
Atomization enthalpy at 298.15 K (kcal/mol): -1658.59413826
Atomization free energy at 298.15 K (kcal/mol): -1532.149192233