Molecule SMILES: CN1CCC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.76762, 1.55773, 1.23112
Dipole moment mu (Debye): 4.7161
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1052.4302
Zero-point vibrational energy (Hartree): 0.149221
Internal energy at 0 K (Hartree): -439.107271
Internal energy at 298.15 K (Hartree): -439.099555
Enthalpy at 298.15 K (Hartree): -439.098611
Free energy at 298.15 K (Hartree): -439.139578
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1764.0300829671
Atomization energy at 298.15 K (kcal/mol): -1775.185937969
Atomization enthalpy at 298.15 K (kcal/mol): -1785.261849982
Atomization free energy at 298.15 K (kcal/mol): -1641.169468348