Molecule SMILES: OC1CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.84571, 1.67159, 1.32302
Dipole moment mu (Debye): 3.1487
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 915.2092
Zero-point vibrational energy (Hartree): 0.117772
Internal energy at 0 K (Hartree): -399.76387
Internal energy at 298.15 K (Hartree): -399.756074
Enthalpy at 298.15 K (Hartree): -399.75513
Free energy at 298.15 K (Hartree): -399.796462
Heat capacity at 298.15 K (cal/mol K): 28.015
Atomization energy at 0 K (kcal/mol): -1452.7335357201
Atomization energy at 298.15 K (kcal/mol): -1461.172904261
Atomization enthalpy at 298.15 K (kcal/mol): -1469.470455768
Atomization free energy at 298.15 K (kcal/mol): -1352.5498413431