Molecule SMILES: CCC1(O)CC2(CN2)C1
Rotational constants A, B, C (GHz): 3.11289, 1.07475, 0.9576
Dipole moment mu (Debye): 2.2262
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1342.8125
Zero-point vibrational energy (Hartree): 0.192886
Internal energy at 0 K (Hartree): -404.313862
Internal energy at 298.15 K (Hartree): -404.304285
Enthalpy at 298.15 K (Hartree): -404.303341
Free energy at 298.15 K (Hartree): -404.348178
Heat capacity at 298.15 K (cal/mol K): 36.965
Atomization energy at 0 K (kcal/mol): -2029.658407721
Atomization energy at 298.15 K (kcal/mol): -2043.201306959
Atomization enthalpy at 298.15 K (kcal/mol): -2055.649202992
Atomization free energy at 298.15 K (kcal/mol): -1881.572558811