Molecule SMILES: O=C1C2CC(N2)C1=O
Rotational constants A, B, C (GHz): 3.11091, 2.51771, 1.75636
Dipole moment mu (Debye): 5.1609
Isotropic polarizability alpha (Bohr^3): 58.14
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.1472
Electronic spatial extent r2 (Bohr^2): 737.6557
Zero-point vibrational energy (Hartree): 0.096672
Internal energy at 0 K (Hartree): -398.577915
Internal energy at 298.15 K (Hartree): -398.571804
Enthalpy at 298.15 K (Hartree): -398.57086
Free energy at 298.15 K (Hartree): -398.60817
Heat capacity at 298.15 K (cal/mol K): 23.395
Atomization energy at 0 K (kcal/mol): -1336.3877195391
Atomization energy at 298.15 K (kcal/mol): -1344.1073352571
Atomization enthalpy at 298.15 K (kcal/mol): -1351.218894754
Atomization free energy at 298.15 K (kcal/mol): -1248.108498401