Molecule SMILES: O=C1OCC11CC2CN12
Rotational constants A, B, C (GHz): 3.10449, 1.57286, 1.29712
Dipole moment mu (Debye): 3.7915
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 982.3238
Zero-point vibrational energy (Hartree): 0.125389
Internal energy at 0 K (Hartree): -437.856625
Internal energy at 298.15 K (Hartree): -437.849468
Enthalpy at 298.15 K (Hartree): -437.848523
Free energy at 298.15 K (Hartree): -437.888345
Heat capacity at 298.15 K (cal/mol K): 27.448
Atomization energy at 0 K (kcal/mol): -1607.0900820671
Atomization energy at 298.15 K (kcal/mol): -1616.819609112
Atomization enthalpy at 298.15 K (kcal/mol): -1625.708901606
Atomization free energy at 298.15 K (kcal/mol): -1497.232081437