Molecule SMILES: OC1CCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.8694, 1.45286, 1.07612
Dipole moment mu (Debye): 3.9574
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1120.5063
Zero-point vibrational energy (Hartree): 0.148213
Internal energy at 0 K (Hartree): -439.083747
Internal energy at 298.15 K (Hartree): -439.075568
Enthalpy at 298.15 K (Hartree): -439.074624
Free energy at 298.15 K (Hartree): -439.116611
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1749.2685612511
Atomization energy at 298.15 K (kcal/mol): -1760.133879586
Atomization enthalpy at 298.15 K (kcal/mol): -1770.209791599
Atomization free energy at 298.15 K (kcal/mol): -1626.757469145