Molecule SMILES: CCC12CN1C(=O)C2O
Rotational constants A, B, C (GHz): 2.8953, 1.28243, 1.06201
Dipole moment mu (Debye): 3.076
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1178.0691
Zero-point vibrational energy (Hartree): 0.145961
Internal energy at 0 K (Hartree): -439.064871
Internal energy at 298.15 K (Hartree): -439.055717
Enthalpy at 298.15 K (Hartree): -439.054773
Free energy at 298.15 K (Hartree): -439.099029
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1737.423701367
Atomization energy at 298.15 K (kcal/mol): -1747.6771984271
Atomization enthalpy at 298.15 K (kcal/mol): -1757.7531104401
Atomization free energy at 298.15 K (kcal/mol): -1615.724605907