Molecule SMILES: c1c(oc(=O)o1)N2CC2
Rotational constants A, B, C (GHz): 4.31059, 1.16134, 0.9851
Dipole moment mu (Debye): 4.1721
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1145.5612
Zero-point vibrational energy (Hartree): 0.101253
Internal energy at 0 K (Hartree): -473.833454
Internal energy at 298.15 K (Hartree): -473.82626
Enthalpy at 298.15 K (Hartree): -473.825316
Free energy at 298.15 K (Hartree): -473.86576
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1456.2168381791
Atomization energy at 298.15 K (kcal/mol): -1464.1454143941
Atomization enthalpy at 298.15 K (kcal/mol): -1471.849342387
Atomization free energy at 298.15 K (kcal/mol): -1359.8414959231