Molecule SMILES: CC1CC1N(C=O)C=O
Rotational constants A, B, C (GHz): 2.58255, 1.22802, 0.96693
Dipole moment mu (Debye): 5.9432
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1249.1157
Zero-point vibrational energy (Hartree): 0.145809
Internal energy at 0 K (Hartree): -439.108581
Internal energy at 298.15 K (Hartree): -439.099267
Enthalpy at 298.15 K (Hartree): -439.098323
Free energy at 298.15 K (Hartree): -439.143156
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1764.8521197571
Atomization energy at 298.15 K (kcal/mol): -1775.0052153771
Atomization enthalpy at 298.15 K (kcal/mol): -1785.08112739
Atomization free energy at 298.15 K (kcal/mol): -1643.41469555