Molecule SMILES: OCC12CCC1(N2)C=O
Rotational constants A, B, C (GHz): 2.84876, 1.16689, 0.9868
Dipole moment mu (Debye): 2.3888
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1229.9119
Zero-point vibrational energy (Hartree): 0.14692
Internal energy at 0 K (Hartree): -439.050968
Internal energy at 298.15 K (Hartree): -439.042143
Enthalpy at 298.15 K (Hartree): -439.041199
Free energy at 298.15 K (Hartree): -439.085014
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1728.6994437401
Atomization energy at 298.15 K (kcal/mol): -1739.159391261
Atomization enthalpy at 298.15 K (kcal/mol): -1749.235303274
Atomization free energy at 298.15 K (kcal/mol): -1606.9300672721