Molecule SMILES: CN1CC2(CN2)C1C=O
Rotational constants A, B, C (GHz): 1.87077, 1.7018, 1.00264
Dipole moment mu (Debye): 4.2241
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1215.2571
Zero-point vibrational energy (Hartree): 0.157762
Internal energy at 0 K (Hartree): -419.153935
Internal energy at 298.15 K (Hartree): -419.144848
Enthalpy at 298.15 K (Hartree): -419.143904
Free energy at 298.15 K (Hartree): -419.188269
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1781.041224448
Atomization energy at 298.15 K (kcal/mol): -1792.2253173551
Atomization enthalpy at 298.15 K (kcal/mol): -1802.894225373
Atomization free energy at 298.15 K (kcal/mol): -1652.715006439