Molecule SMILES: O=C1CN2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.43585, 1.8861, 1.40863
Dipole moment mu (Debye): 3.1284
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 936.657
Zero-point vibrational energy (Hartree): 0.126228
Internal energy at 0 K (Hartree): -437.912801
Internal energy at 298.15 K (Hartree): -437.906005
Enthalpy at 298.15 K (Hartree): -437.905061
Free energy at 298.15 K (Hartree): -437.94411
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1642.341027651
Atomization energy at 298.15 K (kcal/mol): -1652.2970854451
Atomization enthalpy at 298.15 K (kcal/mol): -1661.187005448
Atomization free energy at 298.15 K (kcal/mol): -1532.2251208221