Molecule SMILES: CN1CC2(O)C(C=O)C12
Rotational constants A, B, C (GHz): 2.11291, 1.73067, 1.21129
Dipole moment mu (Debye): 1.5071
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1076.4292
Zero-point vibrational energy (Hartree): 0.145341
Internal energy at 0 K (Hartree): -439.034472
Internal energy at 298.15 K (Hartree): -439.025396
Enthalpy at 298.15 K (Hartree): -439.024451
Free energy at 298.15 K (Hartree): -439.068068
Heat capacity at 298.15 K (cal/mol K): 33.412
Atomization energy at 0 K (kcal/mol): -1718.348055276
Atomization energy at 298.15 K (kcal/mol): -1728.650498038
Atomization enthalpy at 298.15 K (kcal/mol): -1738.725782542
Atomization free energy at 298.15 K (kcal/mol): -1596.296299758