Molecule SMILES: O=C1N2CC2C11COC1
Rotational constants A, B, C (GHz): 2.97015, 1.50913, 1.24064
Dipole moment mu (Debye): 3.4523
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1015.6552
Zero-point vibrational energy (Hartree): 0.124432
Internal energy at 0 K (Hartree): -437.831736
Internal energy at 298.15 K (Hartree): -437.824198
Enthalpy at 298.15 K (Hartree): -437.823254
Free energy at 298.15 K (Hartree): -437.864308
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1591.472010566
Atomization energy at 298.15 K (kcal/mol): -1600.962456682
Atomization enthalpy at 298.15 K (kcal/mol): -1609.852376685
Atomization free energy at 298.15 K (kcal/mol): -1482.148647604