Molecule SMILES: CN1CC2(C1=O)CCC2
Rotational constants A, B, C (GHz): 3.32551, 1.22295, 1.05593
Dipole moment mu (Debye): 3.3642
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1222.6218
Zero-point vibrational energy (Hartree): 0.171373
Internal energy at 0 K (Hartree): -403.163866
Internal energy at 298.15 K (Hartree): -403.154862
Enthalpy at 298.15 K (Hartree): -403.153918
Free energy at 298.15 K (Hartree): -403.19793
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1935.877187671
Atomization energy at 298.15 K (kcal/mol): -1948.002544078
Atomization enthalpy at 298.15 K (kcal/mol): -1959.264448101
Atomization free energy at 298.15 K (kcal/mol): -1801.004168265