Molecule SMILES: CN1CC(=O)CC2CC12
Rotational constants A, B, C (GHz): 2.42795, 1.60493, 1.05438
Dipole moment mu (Debye): 2.8569
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1159.6852
Zero-point vibrational energy (Hartree): 0.171547
Internal energy at 0 K (Hartree): -403.151298
Internal energy at 298.15 K (Hartree): -403.143012
Enthalpy at 298.15 K (Hartree): -403.142068
Free energy at 298.15 K (Hartree): -403.184067
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -1927.990654559
Atomization energy at 298.15 K (kcal/mol): -1940.566562428
Atomization enthalpy at 298.15 K (kcal/mol): -1951.828466451
Atomization free energy at 298.15 K (kcal/mol): -1792.305010998