Molecule SMILES: CN1CC(=O)CC(=O)C1
Rotational constants A, B, C (GHz): 1.93286, 1.70842, 0.97587
Dipole moment mu (Debye): 3.6181
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1197.1777
Zero-point vibrational energy (Hartree): 0.146493
Internal energy at 0 K (Hartree): -439.117754
Internal energy at 298.15 K (Hartree): -439.109189
Enthalpy at 298.15 K (Hartree): -439.108245
Free energy at 298.15 K (Hartree): -439.151313
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1770.608259814
Atomization energy at 298.15 K (kcal/mol): -1781.231359675
Atomization enthalpy at 298.15 K (kcal/mol): -1791.307271688
Atomization free energy at 298.15 K (kcal/mol): -1648.533286463